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

• ChemBase ID: 214690
• 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)CC(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](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C24H43N3O6S/c1-15(2)13-19(27-23(32)33-24(3,4)5)21(29)25-14-16-7-9-17(10-8-16)20(28)26-18(22(30)31)11-12-34-6/h15-19H,7-14H2,1-6H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t16-,17-,18-,19-/m1/s1
• InChIKey: TXEVBOKTOMFKQV-NCXUSEDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270600
• PubChem CID: 16405416

CALCULATED PROPERTIES

• Acid pKa: 4.1186705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6401949
• LogD (pH = 7.4): -0.05096537
• Log P: 3.036167
• Molar Refractivity: 132.1338 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