(3S)-3-amino-3-{[(3-methylphenyl)methyl](propan-2-yl)carbamoyl}propanoic acid

• ChemBase编号: 763323
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N(C(C)C)Cc1cccc(c1)C)N
• InChI: InChI=1S/C15H22N2O3/c1-10(2)17(15(20)13(16)8-14(18)19)9-12-6-4-5-11(3)7-12/h4-7,10,13H,8-9,16H2,1-3H3,(H,18,19)/t13-/m0/s1
• InChIKey: YUPASGFDTUQCID-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-amino-3-{[(3-methylphenyl)methyl](propan-2-yl)carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-amino-3-{isopropyl[(3-methylphenyl)methyl]carbamoyl}propanoic acid
• 别名: (3S)-3-amino-4-[isopropyl(3-methylbenzyl)amino]-4-oxobutanoic acid

理论计算性质

JChem

• Acid pKa: 3.856907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8363828
• LogD (pH = 7.4): -0.85807353
• Log P: -0.8317109
• 摩尔折射率: 76.9695 cm^3
• 极化性: 30.072796 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -1.99
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 6