(2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid

• ChemBase编号: 2325
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S[C@@H](CCCCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
• Canonical SMILES: CCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)S
• InChI: InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
• InChIKey: GOIYKVXXGCPHQU-BPUTZDHNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid
• 别名: [2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

登记号

• PubChem SID: 160965777; 46505753
• PubChem CID: 5289469

理论计算性质

JChem

• Acid pKa: 3.825425
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3337978
• LogD (pH = 7.4): -0.24384262
• Log P: 3.0115006
• 摩尔折射率: 102.5076 cm^3
• 极化性: 40.275517 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -4.56
• 溶解度: 1.04e-02 g/l

详细说明

DrugBank - DB02597

Drug information: experimental