2-[(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid

• ChemBase编号: 180580
• 分子式: C21H27N3O7
• 平均质量: 433.45498
• 单一同位素质量: 433.18490022
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)O)CC(C)C)CCC1=O
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)O)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O7/c1-13(2)10-15(19(28)22-11-18(26)27)23-20(29)16-8-9-17(25)24(16)21(30)31-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,28)(H,23,29)(H,26,27)/t15-,16?/m1/s1
• InChIKey: DAIGAFPLDLTFCH-AAFJCEBUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid
• IUPAC传统名: [(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid

登记号

• PubChem SID: 164236490
• PubChem CID: 42648501

理论计算性质

• Acid pKa: 3.8513796
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5975787
• LogD (pH = 7.4): -2.1830254
• Log P: 1.0550108
• 摩尔折射率: 107.6644 cm^3
• 极化性: 42.27327 Å^3
• 极化表面积: 142.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds