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

• ChemBase ID: 213463
• Molecular Formular: C28H43N3O6
• Molecular Mass: 517.65752
• Monoisotopic Mass: 517.31518611
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H43N3O6/c1-18(2)15-22(31-27(36)37-28(3,4)5)25(33)29-17-20-11-13-21(14-12-20)24(32)30-23(26(34)35)16-19-9-7-6-8-10-19/h6-10,18,20-23H,11-17H2,1-5H3,(H,29,33)(H,30,32)(H,31,36)(H,34,35)/t20-,21-,22-,23-/m0/s1
• InChIKey: KNKLOMDMKABDAR-MLCQCVOFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269373
• PubChem CID: 16405061

CALCULATED PROPERTIES

• Acid pKa: 4.1130075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.6397119
• LogD (pH = 7.4): 0.95033604
• Log P: 4.0410647
• Molar Refractivity: 139.6641 cm^3
• Polarizability: 54.978653 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds