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

• ChemBase ID: 211285
• Molecular Formular: C21H37N3O6
• Molecular Mass: 427.53498
• Monoisotopic Mass: 427.26823592
• 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(C)C)OC(C)(C)C
• Canonical SMILES: CC([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)C
• InChI: InChI=1S/C21H37N3O6/c1-12(2)16(24-20(29)30-21(4,5)6)18(26)22-11-14-7-9-15(10-8-14)17(25)23-13(3)19(27)28/h12-16H,7-11H2,1-6H3,(H,22,26)(H,23,25)(H,24,29)(H,27,28)/t13-,14-,15-,16-/m0/s1
• InChIKey: JUZONQPLLGKSSF-VGWMRTNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267195
• PubChem CID: 7094158

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.58144885
• LogD (pH = 7.4): -1.0957518
• Log P: 2.0181236
• Molar Refractivity: 110.3671 cm^3
• Polarizability: 43.608368 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds