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

• ChemBase ID: 108288
• Molecular Formular: C19H19N3O7
• Molecular Mass: 401.37006
• Monoisotopic Mass: 401.12229996
• SMILES: NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C([C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C19H19N3O7/c20-17(23)11-10-16(21-19(25)28-12-13-4-2-1-3-5-13)18(24)29-15-8-6-14(7-9-15)22(26)27/h1-9,16H,10-12H2,(H2,20,23)(H,21,25)/t16-/m0/s1
• InChIKey: KIVQPDPRDVIJDJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• Synonyms: N-α-CARBOBENZOXY-L-ASPARAGINE,P NITRO PHENYL ESTER

Database IDs

• CAS Number: 7763-16-8
• EC Number: 231-854-4
• PubChem SID: 162094199
• PubChem CID: 111333

CALCULATED PROPERTIES

• Acid pKa: 12.559954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1676428
• LogD (pH = 7.4): 2.1676402
• Log P: 2.1676428
• Molar Refractivity: 100.6613 cm^3
• Polarizability: 38.653164 Å^3
• Polar Surface Area: 153.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206818

MP Biomedicals Rare Chemical collection