(2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamido)imino]methyl]amino}pentanoic acid; cyclohexanamine

• ChemBase编号: 288186
• 分子式: C34H51N5O7S
• 平均质量: 673.86304
• 单一同位素质量: 673.35092
• SMILES: O=C(O)[C@H](CCCN/C=N/NS(=O)(=O)c1c(C)c(C)c2c(CCC(C)(C)O2)c1C)NC(=O)OCc1ccccc1.NC1CCCCC1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCN/C=N/NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCc1ccccc1.NC1CCCCC1
• InChI: InChI=1S/C28H38N4O7S.C6H13N/c1-18-19(2)25(20(3)22-13-14-28(4,5)39-24(18)22)40(36,37)32-30-17-29-15-9-12-23(26(33)34)31-27(35)38-16-21-10-7-6-8-11-21;7-6-4-2-1-3-5-6/h6-8,10-11,17,23,32H,9,12-16H2,1-5H3,(H,29,30)(H,31,35)(H,33,34);6H,1-5,7H2/t23-;/m0./s1
• InChIKey: MWINDDMXANTXQR-BQAIUKQQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonamido)imino]methyl]amino}pentanoic acid; cyclohexanamine
• IUPAC传统名: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-{[(1E)-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-sulfonamidoimino)methyl]amino}pentanoic acid; cyclohexylamine
• 别名: Z-Arg(PMC)-OH CHA

登记号

• CAS号: 112160-33-5
• PubChem SID: 180673717
• PubChem CID: 73424736

理论计算性质

• Acid pKa: 3.7655003
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 2.5713031
• LogD (pH = 7.4): 1.1403817
• Log P: 3.8599179
• 摩尔折射率: 151.0692 cm^3
• 极化性: 58.65495 Å^3
• 极化表面积: 155.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%