4-nitrophenyl 3-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 152393
• Molecular Formular: C17H16N2O6
• Molecular Mass: 344.31874
• Monoisotopic Mass: 344.10083624
• SMILES: c1ccc(cc1)COC(=O)NCCC(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H16N2O6/c20-16(25-15-8-6-14(7-9-15)19(22)23)10-11-18-17(21)24-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,21)
• InChIKey: ZVWBGQBOHVVMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 3-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-nitrophenyl 3-{[(benzyloxy)carbonyl]amino}propanoate
• Synonyms: Z-β-alanine 4-nitrophenyl ester; Z-β-Ala-ONp; Z-β-丙氨酸 4-硝基苯酯

Database IDs

• CAS Number: 3642-91-9
• PubChem SID: 24890211; 162246538
• PubChem CID: 4095662

CALCULATED PROPERTIES

• Acid pKa: 14.187079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9959848
• LogD (pH = 7.4): 2.9959846
• Log P: 2.9959848
• Molar Refractivity: 88.2542 cm^3
• Polarizability: 33.709454 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43-50
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C17H16N2O6