(2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 211870
• Molecular Formular: C23H39N3O6
• Molecular Mass: 453.57226
• Monoisotopic Mass: 453.28388598
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)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(C)C
• InChI: InChI=1S/C23H39N3O6/c1-14(2)18(25-22(31)32-23(3,4)5)19(27)24-13-15-8-10-16(11-9-15)20(28)26-12-6-7-17(26)21(29)30/h14-18H,6-13H2,1-5H3,(H,24,27)(H,25,31)(H,29,30)/t15-,16-,17-,18-/m0/s1
• InChIKey: TVQFQMQIUNXHDP-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164267780
• PubChem CID: 16404121

CALCULATED PROPERTIES

• Acid pKa: 4.054648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.83365345
• LogD (pH = 7.4): -0.83612967
• Log P: 2.2907891
• Molar Refractivity: 118.0562 cm^3
• Polarizability: 46.55457 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds