(2S)-N-[(2S)-6-amino-1-(benzylsulfanyl)-1-oxohexan-2-yl]-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamide

• ChemBase编号: 106664
• 分子式: C24H40N4O3S
• 平均质量: 464.6644
• 单一同位素质量: 464.28211216
• SMILES: CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)SCc1ccccc1
• Canonical SMILES: NCCCC[C@@H](C(=O)SCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](C(C)C)N)CC(C)C
• InChI: InChI=1S/C24H40N4O3S/c1-16(2)14-20(28-23(30)21(26)17(3)4)22(29)27-19(12-8-9-13-25)24(31)32-15-18-10-6-5-7-11-18/h5-7,10-11,16-17,19-21H,8-9,12-15,25-26H2,1-4H3,(H,27,29)(H,28,30)/t19-,20-,21+/m0/s1
• InChIKey: HTDCPIJZTYNZSC-PCCBWWKXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2S)-6-amino-1-(benzylsulfanyl)-1-oxohexan-2-yl]-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamide
• IUPAC传统名: (2S)-N-[(2S)-6-amino-1-(benzylsulfanyl)-1-oxohexan-2-yl]-2-[(2R)-2-amino-3-methylbutanamido]-4-methylpentanamide
• 别名: D-Val-Leu-Lys-Thiobenzyl Ester; D-VLK-Thiobenzyl Ester; D-Val-Leu-Lys-Thiobenzyl Ester

登记号

• PubChem SID: 162105630
• PubChem CID: 25108810

理论计算性质

• Acid pKa: 12.476809
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.6892197
• LogD (pH = 7.4): -0.5977671
• Log P: 2.879174
• 摩尔折射率: 130.8001 cm^3
• 极化性: 52.123394 Å^3
• 极化表面积: 127.31 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03SB013

A colorimetric substrate for Plasmin.

参考文献

• Calvin, S.A. et al., Anal. Biochem., 80:355 (1977).