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

• ChemBase ID: 212662
• Molecular Formular: C22H37N3O8
• Molecular Mass: 471.54448
• Monoisotopic Mass: 471.25806516
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H37N3O8/c1-12(2)17(25-21(32)33-22(3,4)5)19(29)23-11-13-6-8-14(9-7-13)18(28)24-15(20(30)31)10-16(26)27/h12-15,17H,6-11H2,1-5H3,(H,23,29)(H,24,28)(H,25,32)(H,26,27)(H,30,31)/t13-,14-,15-,17-/m0/s1
• InChIKey: WJAYKERDJIGNJG-JKQORVJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268572
• PubChem CID: 16404585

CALCULATED PROPERTIES

• Acid pKa: 3.7358322
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.67083
• LogD (pH = 7.4): -3.7850444
• Log P: 1.3763117
• Molar Refractivity: 116.4025 cm^3
• Polarizability: 46.067642 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds