(2S)-6-amino-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]-N-(4-methoxynaphthalen-2-yl)hexanamide

• ChemBase编号: 106552
• 分子式: C25H35N5O5
• 平均质量: 485.5759
• 单一同位素质量: 485.26381925
• SMILES: COc1cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)cc2c1cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C
• InChI: InChI=1S/C25H35N5O5/c1-15(27-17(3)31)23(32)28-16(2)24(33)30-21(11-7-8-12-26)25(34)29-19-13-18-9-5-6-10-20(18)22(14-19)35-4/h5-6,9-10,13-16,21H,7-8,11-12,26H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)(H,30,33)/t15-,16-,21-/m0/s1
• InChIKey: IIHKMIVHSZBKLQ-QYWGDWMGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]-N-(4-methoxynaphthalen-2-yl)hexanamide
• IUPAC传统名: (2S)-6-amino-2-[(2S)-2-[(2S)-2-acetamidopropanamido]propanamido]-N-(4-methoxynaphthalen-2-yl)hexanamide
• 别名: Ac-Ala-Ala-Lys-MNA; Ac-AAK-MNA; Ac-Ala-Ala-Lys-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105626
• PubChem CID: 25108710

理论计算性质

• Acid pKa: 11.994787
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.722659
• LogD (pH = 7.4): -2.302156
• Log P: 0.30130398
• 摩尔折射率: 133.0388 cm^3
• 极化性: 52.48641 Å^3
• 极化表面积: 151.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03MNA048

A fluorogenic/colorimetric substrate for Tryptase.

参考文献

• Schwartz, L.B. et al., The N. E. J. Of Med., June 25 (1987).
• Schwartz, L.B. et al., J. Imm., 126:1290 (1981).