(2S)-2-amino-4-[(4-nitrophenyl)carbamoyl]butanoic acid hydrate

• ChemBase ID: 102224
• Molecular Formular: C11H15N3O6
• Molecular Mass: 285.2533
• Monoisotopic Mass: 285.09608522
• SMILES: O.N[C@@H](CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N.O
• InChI: InChI=1S/C11H13N3O5.H2O/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19;/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17);1H2/t9-;/m0./s1
• InChIKey: HAFIAIPYVFZHSY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(4-nitrophenyl)carbamoyl]butanoic acid hydrate
• IUPAC Traditional name: (2S)-2-amino-4-[(4-nitrophenyl)carbamoyl]butanoic acid hydrate
• Synonyms: L-β-Glu-pNA; GPNA; L-β-Glutamyl-p-nitroanilide; L-Glutamic acid 5-(4-nitroanilide); γ-L-GLUTAMYL-p-NITROANILIDE

Database IDs

• CAS Number: 7300-59-6
• EC Number: 230-748-5
• PubChem SID: 162088462
• PubChem CID: 24208779

CALCULATED PROPERTIES

• Acid pKa: 1.526357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.820141
• LogD (pH = 7.4): -1.825038
• Log P: -1.8201804
• Molar Refractivity: 66.8897 cm^3
• Polarizability: 24.783045 Å^3
• Polar Surface Area: 138.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02100663

Crystalline
Hydrate
White to cream-colored crystalline product suitable for use as substrate for γ-glutamyl transpeptidase. Many "dealers" offer a yellowish powder high in free p-nitroaniline content that can adversely affect assays. Our product has less than 0.1% free p-nitroaniline.