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

• ChemBase ID: 211773
• Molecular Formular: C20H35N3O7
• Molecular Mass: 429.5078
• Monoisotopic Mass: 429.24750048
• 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)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)C
• InChI: InChI=1S/C20H35N3O7/c1-11(22-19(29)30-20(3,4)5)16(25)21-10-13-6-8-14(9-7-13)17(26)23-15(12(2)24)18(27)28/h11-15,24H,6-10H2,1-5H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)/t11-,12?,13-,14-,15-/m1/s1
• InChIKey: JGFMPCUWDPYZNZ-NERRFYNHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267683
• PubChem CID: 16404064

CALCULATED PROPERTIES

• Acid pKa: 3.94849
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0587428
• LogD (pH = 7.4): -2.6875958
• Log P: 0.5002934
• Molar Refractivity: 107.334 cm^3
• Polarizability: 42.450764 Å^3
• Polar Surface Area: 154.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds