(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid

• ChemBase ID: 213468
• Molecular Formular: C23H41N3O6S
• Molecular Mass: 487.65314
• Monoisotopic Mass: 487.27160705
• 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(C)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](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N3O6S/c1-14(2)18(26-22(31)32-23(3,4)5)20(28)24-13-15-7-9-16(10-8-15)19(27)25-17(21(29)30)11-12-33-6/h14-18H,7-13H2,1-6H3,(H,24,28)(H,25,27)(H,26,31)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: YNASOJLSRJDWOC-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164269378
• PubChem CID: 16405064

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.27358
• LogD (pH = 7.4): -0.41758034
• Log P: 2.6695518
• Molar Refractivity: 127.4558 cm^3
• Polarizability: 50.334602 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds