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

• ChemBase ID: 212871
• Molecular Formular: C24H43N3O6S
• Molecular Mass: 501.67972
• Monoisotopic Mass: 501.28725711
• 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(CC)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(CC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H43N3O6S/c1-7-15(2)19(27-23(32)33-24(3,4)5)21(29)25-14-16-8-10-17(11-9-16)20(28)26-18(22(30)31)12-13-34-6/h15-19H,7-14H2,1-6H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t15?,16-,17-,18-,19+/m1/s1
• InChIKey: ZGCNXNXIDVOLGB-MFXPGESHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268781
• PubChem CID: 16404715

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.7181486
• LogD (pH = 7.4): 0.026988354
• Log P: 3.1141205
• Molar Refractivity: 132.0568 cm^3
• Polarizability: 52.166714 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds