(2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 106101
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)24-16(22)18-13(15(20)21)9-10-14(19)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21)/t13-/m1/s1
• InChIKey: AJDUMMXHVCMISJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (2R)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
• Synonyms: N-α-t-BOC-D-GLUTAMIC ACID γ-BENZYL ESTER

Database IDs

• CAS Number: 35793-73-8
• PubChem SID: 162094225
• PubChem CID: 7010513

CALCULATED PROPERTIES

• Acid pKa: 3.7337904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6644428
• LogD (pH = 7.4): -0.8609401
• Log P: 2.4306026
• Molar Refractivity: 85.5424 cm^3
• Polarizability: 33.835136 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true