(2S)-1-[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 212577
• Molecular Formular: C21H35N3O6
• Molecular Mass: 425.5191
• Monoisotopic Mass: 425.25258586
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@H](NC(=O)OC(C)(C)C)C)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C21H35N3O6/c1-13(23-20(29)30-21(2,3)4)17(25)22-12-14-7-9-15(10-8-14)18(26)24-11-5-6-16(24)19(27)28/h13-16H,5-12H2,1-4H3,(H,22,25)(H,23,29)(H,27,28)/t13-,14-,15-,16+/m1/s1
• InChIKey: FGJHHMJVTCZYHE-FPCVCCKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}propanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(1r,4r)-4-{[(2R)-2-[(tert-butoxycarbonyl)amino]propanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164268487
• PubChem CID: 11876725

CALCULATED PROPERTIES

• Acid pKa: 4.054648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.053841747
• LogD (pH = 7.4): -1.723625
• Log P: 1.4032938
• Molar Refractivity: 109.0606 cm^3
• Polarizability: 42.895878 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds