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

• ChemBase ID: 210524
• Molecular Formular: C26H39N3O7
• Molecular Mass: 505.60376
• Monoisotopic Mass: 505.2788006
• 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)Cc2ccccc2)CC1
• 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](C(=O)O)C(O)C)Cc1ccccc1
• InChI: InChI=1S/C26H39N3O7/c1-16(30)21(24(33)34)29-22(31)19-12-10-18(11-13-19)15-27-23(32)20(14-17-8-6-5-7-9-17)28-25(35)36-26(2,3)4/h5-9,16,18-21,30H,10-15H2,1-4H3,(H,27,32)(H,28,35)(H,29,31)(H,33,34)/t16?,18-,19-,20-,21-/m0/s1
• InChIKey: SSMKLDJJCIRAMZ-MHOMYFAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266434
• PubChem CID: 16403333

CALCULATED PROPERTIES

• Acid pKa: 3.94849
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.5975836
• LogD (pH = 7.4): -1.0312696
• Log P: 2.1566198
• Molar Refractivity: 131.953 cm^3
• Polarizability: 51.961624 Å^3
• Polar Surface Area: 154.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds