(2S)-2-{[(benzyloxy)carbonyl]amino}-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid

• ChemBase ID: 295831
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: CC(C)(C)C(=O)OCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCOC(=O)C(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H23NO6/c1-17(2,3)15(21)23-10-9-13(14(19)20)18-16(22)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,20)/t13-/m0/s1
• InChIKey: DBKVFNRXEZBUOM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid
• Synonyms: N-Cbz-L-Glutamic acid gamma-tert-butyl ester; Z-Glu(OtBu)-OH; N-Benzyloxycarbonyl-L-glutamic acid gamma-tert-butyl ester; N-苄氧羰基-L-谷氨酸γ-叔丁酯

Database IDs

• CAS Number: 3886-08-6
• EC Number: 223-421-3
• MDL Number: MFCD00038274
• PubChem SID: 180681362
• PubChem CID: 42552841

CALCULATED PROPERTIES

• Acid pKa: 3.8196003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1543442
• LogD (pH = 7.4): -0.41566044
• Log P: 2.8376112
• Molar Refractivity: 85.4403 cm^3
• Polarizability: 33.835133 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%