4-nitrophenyl 2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetate

• ChemBase编号: 184721
• 分子式: C30H38N4O11
• 平均质量: 630.64292
• 单一同位素质量: 630.25370806
• SMILES: [N+](=O)(c1ccc(OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(OC(=O)OC(C)(C)C)cc2)C)cc1)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-])C)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H38N4O11/c1-18(25(36)31-17-24(35)42-21-14-10-20(11-15-21)34(40)41)32-26(37)23(33-27(38)44-29(2,3)4)16-19-8-12-22(13-9-19)43-28(39)45-30(5,6)7/h8-15,18,23H,16-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)/t18-,23+/m0/s1
• InChIKey: KVGORKXBCAATDP-FDDCHVKYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetate
• IUPAC传统名: 4-nitrophenyl 2-[(2S)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]propanamido]acetate

登记号

• PubChem SID: 164240631
• PubChem CID: 16396067

理论计算性质

• Acid pKa: 11.307074
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.952258
• LogD (pH = 7.4): 3.952211
• Log P: 3.9522586
• 摩尔折射率: 158.5232 cm^3
• 极化性: 61.628944 Å^3
• 极化表面积: 204.18 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: D-isomer
• 分类: Rare Derivatives of Natural Compounds