(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 213568
• Molecular Formular: C21H37N3O6S
• Molecular Mass: 459.59998
• Monoisotopic Mass: 459.24030692
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)CCSC)CC1)C)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H37N3O6S/c1-13(23-20(29)30-21(2,3)4)17(25)22-12-14-6-8-15(9-7-14)18(26)24-16(19(27)28)10-11-31-5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t13-,14-,15-,16+/m1/s1
• InChIKey: AIMBHNMXJDCTBF-FPCVCCKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2R)-2-[(tert-butoxycarbonyl)amino]propanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164269478
• PubChem CID: 16405114

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 0.38608474
• LogD (pH = 7.4): -1.3050755
• Log P: 1.7820567
• Molar Refractivity: 118.4602 cm^3
• Polarizability: 46.67327 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 4.1186705
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds