(2R)-2-phenyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}acetic acid

• ChemBase ID: 211993
• Molecular Formular: C26H39N3O6
• Molecular Mass: 489.60436
• Monoisotopic Mass: 489.28388598
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC1)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C26H39N3O6/c1-16(2)20(29-25(34)35-26(3,4)5)23(31)27-15-17-11-13-19(14-12-17)22(30)28-21(24(32)33)18-9-7-6-8-10-18/h6-10,16-17,19-21H,11-15H2,1-5H3,(H,27,31)(H,28,30)(H,29,34)(H,32,33)/t17-,19-,20-,21-/m1/s1
• InChIKey: CSEIMFYFORZMLJ-CWJKEVGVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267903
• PubChem CID: 16404197

CALCULATED PROPERTIES

• Acid pKa: 3.9648738
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8425403
• LogD (pH = 7.4): 0.2069102
• Log P: 3.3857887
• Molar Refractivity: 130.2311 cm^3
• Polarizability: 51.30457 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds