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

• ChemBase ID: 155089
• Molecular Formular: C19H19N3O7
• Molecular Mass: 401.37006
• Monoisotopic Mass: 401.12229996
• SMILES: c1ccc(cc1)COC(=O)NC(CCC(=O)N)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(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)
• InChIKey: KIVQPDPRDVIJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: 4-nitrophenyl 2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
• Synonyms: N-α-Cbz-L-glutamine p-nitrophenyl ester; Z-L-glutamine 4-nitrophenyl ester; Z-Gln-ONp

Database IDs

• CAS Number: 7763-16-8
• EC Number: 231-854-4
• MDL Number: MFCD00042812
• Beilstein Number: 1897385
• PubChem SID: 24892254; 162249227
• PubChem CID: 4526532

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Linear Formula: NH2COCH2CH2CH(NHCOOCH2C6H5)COOC6H4NO2