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

• ChemBase ID: 212002
• Molecular Formular: C19H33N3O6
• Molecular Mass: 399.48182
• Monoisotopic Mass: 399.23693579
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C)CC1)C)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H33N3O6/c1-11(22-18(27)28-19(3,4)5)15(23)20-10-13-6-8-14(9-7-13)16(24)21-12(2)17(25)26/h11-14H,6-10H2,1-5H3,(H,20,23)(H,21,24)(H,22,27)(H,25,26)/t11-,12+,13-,14-/m1/s1
• InChIKey: XPSGQCLQFPTXGQ-XJFOESAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267912
• PubChem CID: 7094632

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.30604634
• LogD (pH = 7.4): -1.983247
• Log P: 1.1306283
• Molar Refractivity: 101.3715 cm^3
• Polarizability: 39.95216 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds