4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoate

• ChemBase ID: 102347
• Molecular Formular: C18H17N3O7
• Molecular Mass: 387.34348
• Monoisotopic Mass: 387.1066499
• SMILES: NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H17N3O7/c19-16(22)10-15(20-18(24)27-11-12-4-2-1-3-5-12)17(23)28-14-8-6-13(7-9-14)21(25)26/h1-9,15H,10-11H2,(H2,19,22)(H,20,24)/t15-/m0/s1
• InChIKey: YLWIFNIVONXXMG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-carbamoylpropanoate
• Synonyms: N-CBZ-L-ASPARAGINE-p-NITROPHENYL ESTER

Database IDs

• CAS Number: 3256-57-3
• EC Number: 221-853-7
• PubChem SID: 162088646
• PubChem CID: 7021351

CALCULATED PROPERTIES

• Acid pKa: 12.437557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8789817
• LogD (pH = 7.4): 1.8789783
• Log P: 1.8789817
• Molar Refractivity: 95.9063 cm^3
• Polarizability: 36.828156 Å^3
• Polar Surface Area: 153.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101253

Crystalline