(2S)-2-amino-4-[N-(4-nitrophenyl)carboximidoyloxy]butanoic acid

• ChemBase ID: 295324
• Molecular Formular: C11H13N3O5
• Molecular Mass: 267.23802
• Monoisotopic Mass: 267.08552053
• SMILES: c1cc(ccc1/N=C/OCC[C@@H](C(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@H](CCO/C=N/c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C11H13N3O5/c12-10(11(15)16)5-6-19-7-13-8-1-3-9(4-2-8)14(17)18/h1-4,7,10H,5-6,12H2,(H,15,16)/t10-/m0/s1
• InChIKey: OZTBMWVJRQQTJA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[N-(4-nitrophenyl)carboximidoyloxy]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[N-(4-nitrophenyl)carboximidoyloxy]butanoic acid
• Synonyms: gamma-L-Glutamyl-4-nitroanilide; γ-L-谷氨酰基-4-硝基苯胺

Database IDs

• CAS Number: 7300-59-6
• EC Number: 230-748-5
• MDL Number: MFCD00036218
• Beilstein Number: 2818758
• PubChem SID: 180680855
• PubChem CID: 37029827

CALCULATED PROPERTIES

• Acid pKa: 1.3649068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3671623
• LogD (pH = 7.4): -1.3706666
• Log P: -1.3671898
• Molar Refractivity: 66.9024 cm^3
• Polarizability: 24.969233 Å^3
• Polar Surface Area: 128.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%