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

• ChemBase ID: 212772
• Molecular Formular: C24H41N3O8
• Molecular Mass: 499.59764
• Monoisotopic Mass: 499.28936529
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)CC(C)C)OC(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)CCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O8/c1-14(2)12-18(27-23(34)35-24(3,4)5)21(31)25-13-15-6-8-16(9-7-15)20(30)26-17(22(32)33)10-11-19(28)29/h14-18H,6-13H2,1-5H3,(H,25,31)(H,26,30)(H,27,34)(H,28,29)(H,32,33)/t15-,16-,17-,18-/m0/s1
• InChIKey: KHXQTAFQKZOZIF-XSLAGTTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268682
• PubChem CID: 16404650

CALCULATED PROPERTIES

• Acid pKa: 3.6700485
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.876616
• LogD (pH = 7.4): -4.170344
• Log P: 2.0315878
• Molar Refractivity: 125.8355 cm^3
• Polarizability: 49.716812 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds