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

• ChemBase ID: 211259
• Molecular Formular: C23H41N3O7
• Molecular Mass: 471.58754
• Monoisotopic Mass: 471.29445067
• SMILES: N([C@@H](C(=O)O)C(O)C)C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(CC)C)CC1
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)C(O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H41N3O7/c1-7-13(2)17(26-22(32)33-23(4,5)6)20(29)24-12-15-8-10-16(11-9-15)19(28)25-18(14(3)27)21(30)31/h13-18,27H,7-12H2,1-6H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t13?,14?,15-,16-,17-,18+/m0/s1
• InChIKey: LIGPOFQPSUGLLW-ZTOKUXEPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267169
• PubChem CID: 16403757

CALCULATED PROPERTIES

• Acid pKa: 3.94849
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.27332112
• LogD (pH = 7.4): -1.3555319
• Log P: 1.8323573
• Molar Refractivity: 120.9306 cm^3
• Polarizability: 47.93139 Å^3
• Polar Surface Area: 154.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds