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

• ChemBase ID: 211721
• Molecular Formular: C24H43N3O6
• Molecular Mass: 469.61472
• Monoisotopic Mass: 469.31518611
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H43N3O6/c1-14(2)12-18(26-23(32)33-24(5,6)7)21(29)25-13-16-8-10-17(11-9-16)20(28)27-19(15(3)4)22(30)31/h14-19H,8-13H2,1-7H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t16-,17-,18-,19-/m0/s1
• InChIKey: HVAOJBHJPLHDQB-VJANTYMQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267631
• PubChem CID: 16404033

CALCULATED PROPERTIES

• Acid pKa: 4.184742
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.939039
• LogD (pH = 7.4): 0.22841413
• Log P: 3.2722337
• Molar Refractivity: 124.0407 cm^3
• Polarizability: 49.10155 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds