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

• ChemBase ID: 210573
• Molecular Formular: C22H39N3O6
• Molecular Mass: 441.56156
• Monoisotopic Mass: 441.28388598
• 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(CC)C)OC(C)(C)C
• Canonical SMILES: CCC([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/C22H39N3O6/c1-7-13(2)17(25-21(30)31-22(4,5)6)19(27)23-12-15-8-10-16(11-9-15)18(26)24-14(3)20(28)29/h13-17H,7-12H2,1-6H3,(H,23,27)(H,24,26)(H,25,30)(H,28,29)/t13?,14-,15-,16-,17-/m0/s1
• InChIKey: KIDORVQUOANXCJ-QKSACFKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266483
• PubChem CID: 16403362

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0260175
• LogD (pH = 7.4): -0.65118307
• Log P: 2.4626923
• Molar Refractivity: 114.9681 cm^3
• Polarizability: 45.438362 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds