![L-ornithinamide, l-valil-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-l-wishinamide, l-valil-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) h335, h319, h315, h302](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-ornithinamide, l-valil-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) H335, H319, H315, H302
| Sifat fizikal utama | Nilai | Keadaan |
| Berat molekul | 379.45 | - |
| Titik mendidih (diramalkan) | 715.0 ± 60.0 ° C. | Tekan: 760 Torr |
| Ketumpatan (diramalkan) | 1.243 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| PKA (diramalkan) | 13.75 ± 0.46 | Tempatan yang paling berasid: 25 ° C |
Smiles Canonical O = C (N) NCCCC (NC (= O) C (N) C (C) C) C (= O) NC1 = CC = C (C = C1) CO
Isomerik tersenyum [c @@ h] (nc ([c@h] (c (c) c) n) = o) (c (nc1 = cc = c (co) c = c1) = o) cccnc (n) = o
Inchi
Inchi = 1S/C18H29N5O4/C1-11 (2) 15 (19) 17 (26) 23-14 (4-3-9-21-18 (20) 27) 16 (25) 22-13-7-5-12 (10-24) 6-8-13/ H2,1-2H3, (H, 22,25) (H, 23,26) (H3,20,21,27)/T14-, 15-/m0/s1
Kunci Inchi
Veggtwzuzgzkhy-gjzgruslsa-n
4 nama lain untuk bahan ini
L-valil-N5- (aminocarbonyl)-N-[4- (hydroxymethyl) phenyl] -L-nornithinamide (ACI); 1: PN: WO2023061224 Page: 34 urutan yang dituntut; Valine-citrulline-p-Aminobenzylcarbamate; VC-PAB
| Hartanah tersedia |
| Biologi |
| Kimia |
| Ketumpatan |
| Lipinski |
| Struktur berkaitan |
| Haba |
Biologi
| Harta | Nilai | Keadaan | Sumber |
| Faktor Biokonsentrasi | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor Biokonsentrasi | 1.0 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Keadaan | Sumber |
| KOC | 1.0 | pH 1; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 2; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 3; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 4; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 5; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 6; Temp: 25 ° C. | (1) ACD |
| KOC | 1.0 | pH 7; Temp: 25 ° C. | (1) ACD |
| KOC | 6.00 | pH 8; Temp: 25 ° C. | (1) ACD |
| KOC | 13.2 | pH 9; Temp: 25 ° C. | (1) ACD |
| KOC | 15.0 | pH 10; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| logd | -3.53 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | -3.46 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | -3.45 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | -3.42 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | -3.20 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | -2.50 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | -1.57 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | -0.76 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | -0.42 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | -0.36 | pH 10; Temp: 25 ° C. | (1) ACD |
| logp | -0.354 ± 0.602 | Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik massa | 1.6 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1000 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1000 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1000 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1000 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1000 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 220 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 26 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 4.2 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.9 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.6 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan Massa | 1.6 g/l | PH air yang tidak disengajakan 9.89; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 4.2 x 10-3 mol/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.64 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.64 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.64 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.64 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 2.64 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 0.59 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 0.069 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 0.011 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Harta | Nilai | Keadaan | Sumber |
| Kelarutan molar | 4.9 x 10-3 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.3 x 10-3 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 4.3 x 10-3 mol/l | PH air yang tidak disengajakan 9.89; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 379.45 | ||
| PKA | 13.75 ± 0.46 | Tempatan yang paling berasid: 25 ° C | (1) ACD |
| PKA | 8.19 ± 0.33 | Tempatan paling asas: 25 ° C | (1) ACD |
| Tekanan wap | 1.86 x 10-21 Torr | Temp: 25 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Ketumpatan
| Harta | Nilai | Keadaan | Sumber |
| Ketumpatan | 1.243 ± 0.06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Jumlah molar | 305.2 ± 3.0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Keadaan | Sumber |
| Ikatan bebas berputar | 12 | (1) ACD | |
| H penerima | 9 | (1) ACD | |
| H penderma | 8 | (1) ACD | |
| H penderma/penerima jumlah | 17 | (1) ACD | |
| logp | -0.354 ± 0.602 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 379.45 |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur berkaitan
| Harta | Nilai | Keadaan | Sumber |
| Kawasan permukaan kutub | 160 A2 | (1) ACD | |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Haba
| Harta | Nilai | Keadaan | Sumber |
| Titik mendidih | 715.0 ± 60.0 ° C. | Tekan: 760 Torr | (1) ACD |
| Entalpi pengewapan | 109.72 ± 3.0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik kilat | 386.2 ± 32.9 ° C. | (1) ACD |
(1) Dikira Menggunakan Perisian Pembangunan Kimia Lanjutan (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
13C NMR
| Kod | Penyata bahaya | Sumber |
| H335 | Boleh menyebabkan kerengsaan pernafasan | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
| H319 | Menyebabkan kerengsaan mata yang serius | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
| H315 | Menyebabkan kerengsaan kulit | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
| H302 | Berbahaya jika ditelan | Agensi Kimia Eropah (ECHA) Klasifikasi & Pelabelan Inventori - Klasifikasi dan Pelabel |
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