(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase编号: 203941
• 分子式: C25H37N3O6
• 平均质量: 475.57778
• 单一同位素质量: 475.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H37N3O6/c1-6-16(2)19(27-24(33)34-25(3,4)5)22(30)28-14-12-18(13-15-28)21(29)26-20(23(31)32)17-10-8-7-9-11-17/h7-11,16,18-20H,6,12-15H2,1-5H3,(H,26,29)(H,27,33)(H,31,32)/t16?,19-,20-/m0/s1
• InChIKey: PICJEQCTODDFRP-RFFXKOPCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC传统名: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

登记号

• PubChem SID: 164259851
• PubChem CID: 16401022

理论计算性质

• Acid pKa: 3.7056599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.99676704
• LogD (pH = 7.4): -0.5130734
• Log P: 2.7901163
• 摩尔折射率: 126.1258 cm^3
• 极化性: 49.47051 Å^3
• 极化表面积: 125.04 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

• 分类: Derivatives & analogs of Natural Compounds