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

• ChemBase ID: 102349
• Molecular Formular: C18H17N3O7
• Molecular Mass: 387.34348
• Monoisotopic Mass: 387.1066499
• SMILES: [O-][N+](=O)c1ccc(OC(=O)CNC(=O)CNC(=O)OCc2ccccc2)cc1
• Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H17N3O7/c22-16(10-20-18(24)27-12-13-4-2-1-3-5-13)19-11-17(23)28-15-8-6-14(7-9-15)21(25)26/h1-9H,10-12H2,(H,19,22)(H,20,24)
• InChIKey: VJPZTTLCVFONEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetate
• IUPAC Traditional name: 4-nitrophenyl 2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetate
• Synonyms: N-CBZ-GLYCYLGLYCINE-p-NITROPHENYL ESTER; Z-Gly-Gly p-nitrophenyl ester

Database IDs

• CAS Number: 13574-81-7
• MDL Number: MFCD00038126
• PubChem SID: 162088467; 24893056
• PubChem CID: 273306

CALCULATED PROPERTIES

• Acid pKa: 11.531413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6536884
• LogD (pH = 7.4): 1.6536603
• Log P: 1.6536888
• Molar Refractivity: 96.3583 cm^3
• Polarizability: 36.828182 Å^3
• Polar Surface Area: 139.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C18H17N3O7

DETAILS

MP Biomedicals - 02101258

Crystalline