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

• ChemBase ID: 214442
• Molecular Formular: C23H40N4O7S
• Molecular Mass: 516.6513
• Monoisotopic Mass: 516.26177064
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)CCSC)OC(C)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H40N4O7S/c1-23(2,3)34-22(33)27-16(11-12-35-4)20(30)25-13-14-5-7-15(8-6-14)19(29)26-17(21(31)32)9-10-18(24)28/h14-17H,5-13H2,1-4H3,(H2,24,28)(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t14-,15-,16-,17-/m0/s1
• InChIKey: GTXVIQBUMWAOIC-QAETUUGQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270352
• PubChem CID: 16405364

CALCULATED PROPERTIES

• Acid pKa: 3.949251
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.93635535
• LogD (pH = 7.4): -2.5655189
• Log P: 0.6219634
• Molar Refractivity: 131.0728 cm^3
• Polarizability: 51.614876 Å^3
• Polar Surface Area: 176.92 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds