(2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(4-methoxyphenyl)formamido]hexanoic acid

• ChemBase ID: 183942
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: C(=O)(N[C@@H](C(=O)O)CCCCNC(=O)OCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O6/c1-29-18-12-10-17(11-13-18)20(25)24-19(21(26)27)9-5-6-14-23-22(28)30-15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t19-/m1/s1
• InChIKey: OJLOYGKVZHWZQB-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(4-methoxyphenyl)formamido]hexanoic acid
• IUPAC Traditional name: (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[(4-methoxyphenyl)formamido]hexanoic acid

Database IDs

• PubChem SID: 164239852
• PubChem CID: 45490429

CALCULATED PROPERTIES

• Acid pKa: 3.2858386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.77101916
• LogD (pH = 7.4): -0.4617226
• Log P: 2.9673486
• Molar Refractivity: 110.067 cm^3
• Polarizability: 42.460934 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds