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

• ChemBase ID: 213301
• Molecular Formular: C21H37N3O6
• Molecular Mass: 427.53498
• Monoisotopic Mass: 427.26823592
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1)[C@H](C(=O)O)C(C)C
• 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(C)C)C
• InChI: InChI=1S/C21H37N3O6/c1-12(2)16(19(27)28)24-18(26)15-9-7-14(8-10-15)11-22-17(25)13(3)23-20(29)30-21(4,5)6/h12-16H,7-11H2,1-6H3,(H,22,25)(H,23,29)(H,24,26)(H,27,28)/t13-,14-,15-,16-/m0/s1
• InChIKey: ZOEKMFSWKCMZIG-VGWMRTNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269211
• PubChem CID: 7095733

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.68492883
• LogD (pH = 7.4): -1.025696
• 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