tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate

• ChemBase编号: 106668
• 分子式: C27H35N3O5S
• 平均质量: 513.6489
• 单一同位素质量: 513.22974224
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)SCc1ccccc1)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H35N3O5S/c1-18(28-23(31)19(2)29-26(34)35-27(3,4)5)24(32)30-22(16-20-12-8-6-9-13-20)25(33)36-17-21-14-10-7-11-15-21/h6-15,18-19,22H,16-17H2,1-5H3,(H,28,31)(H,29,34)(H,30,32)/t18-,19-,22-/m0/s1
• InChIKey: GPLGBEBQHXORKT-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamate
• 别名: Boc-Ala-Ala-Phe-Thiobenzyl Ester; Boc-AAF-Thiobenzyl Ester; Boc-Ala-Ala-Phe-Thiobenzyl Ester

登记号

• PubChem SID: 162105974
• PubChem CID: 25108814

理论计算性质

• Acid pKa: 12.01941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.017893
• LogD (pH = 7.4): 4.017884
• Log P: 4.0178933
• 摩尔折射率: 140.3107 cm^3
• 极化性: 55.05128 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03SB021

A colorimetric substrate for Cathepsin G.