(2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid

• ChemBase编号: 4755
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1ccccc1COc1ccc(cc1)NC(=O)CC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccccc1)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: BYSBXIPCDJNEBG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid
• 别名: (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid

登记号

• PubChem SID: 160968187; 99443573
• PubChem CID: 24768560

理论计算性质

JChem

• Acid pKa: 1.8571328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19322841
• LogD (pH = 7.4): -0.1980819
• Log P: -0.19330917
• 摩尔折射率: 90.6408 cm^3
• 极化性: 34.88296 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.31
• LOG S: -4.54
• 溶解度: 9.40e-03 g/l

详细说明

DrugBank - DB07102

Drug information: experimental