methyl (2S)-6-[(2S)-3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanamido]-2-[N-(2-methylpropyl)4-methylbenzenesulfonamido]hexanoate

• ChemBase ID: 126745
• Molecular Formular: C36H46N4O7S2
• Molecular Mass: 710.90304
• Monoisotopic Mass: 710.28079183
• SMILES: O=S(=O)(c1ccc(cc1)C)N(CC(C)C)[C@H](C(=O)OC)CCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c2ccccc2[nH]c1
• Canonical SMILES: COC(=O)[C@@H](N(S(=O)(=O)c1ccc(cc1)C)CC(C)C)CCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C36H46N4O7S2/c1-25(2)24-40(49(45,46)30-19-15-27(4)16-20-30)34(36(42)47-5)12-8-9-21-37-35(41)33(22-28-23-38-32-11-7-6-10-31(28)32)39-48(43,44)29-17-13-26(3)14-18-29/h6-7,10-11,13-20,23,25,33-34,38-39H,8-9,12,21-22,24H2,1-5H3,(H,37,41)/t33-,34-/m0/s1
• InChIKey: KDDJMRASDNUVJO-HEVIKAOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-6-[(2S)-3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanamido]-2-[N-(2-methylpropyl)4-methylbenzenesulfonamido]hexanoate
• IUPAC Traditional name: methyl (2S)-6-[(2S)-3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanamido]-2-[N-(2-methylpropyl)4-methylbenzenesulfonamido]hexanoate
• Synonyms: Crotonyl-CoA

Database IDs

• CAS Number: 992-67-6
• PubChem SID: 162221073
• PubChem CID: 508592; 592
• Chemspider ID: 444072
• MeSH Name: Crotonyl-coenzyme+A
• Wikipedia Title: Crotonyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 10.364106
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.0054913
• LogD (pH = 7.4): 6.005079
• Log P: 6.0054965
• Molar Refractivity: 190.6924 cm^3
• Polarizability: 76.55055 Å^3
• Polar Surface Area: 154.74 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false