(2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide

• ChemBase编号: 342659
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)N[C@H](C(=O)N)C(C)C)ccc1)N
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)Nc1cccc(c1)CS(=O)(=O)N
• InChI: InChI=1S/C13H20N4O4S/c1-8(2)11(12(14)18)17-13(19)16-10-5-3-4-9(6-10)7-22(15,20)21/h3-6,8,11H,7H2,1-2H3,(H2,14,18)(H2,15,20,21)(H2,16,17,19)/t11-/m0/s1
• InChIKey: IRUSBYSNSQMBGI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide
• IUPAC传统名: (2S)-3-methyl-2-({[3-(sulfamoylmethyl)phenyl]carbamoyl}amino)butanamide
• 别名: N~2~-[({3-[(aminosulfonyl)methyl]phenyl}amino)carbonyl]-L-valinamide

理论计算性质

JChem

• Acid pKa: 10.94362
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.4034475
• LogD (pH = 7.4): -0.40355617
• Log P: -0.40344614
• 摩尔折射率: 82.636 cm^3
• 极化性: 32.167336 Å^3
• 极化表面积: 144.38 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: 4
• Log P: -0.71
• LOG S: -2.3
• 极化表面积: 144.38 Å^2
• 可自由旋转的化学键: 6