bis((2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid) hydrate

• ChemBase ID: 137945
• Molecular Formular: C24H26N4O15
• Molecular Mass: 610.48104
• Monoisotopic Mass: 610.13946615
• SMILES: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N+](=O)[O-].c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N+](=O)[O-].O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[N+](=O)[O-].OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[N+](=O)[O-].O
• InChI: InChI=1S/2C12H12N2O7.H2O/c2*15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21;/h2*1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19);1H2/t2*9-;/m00./s1
• InChIKey: DAVSIHXCBOTTMS-NAWJVIAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid) hydrate
• IUPAC Traditional name: bis((2S)-2-[(4-nitrophenyl)formamido]pentanedioic acid) hydrate
• Synonyms: N-(4-Nitrobenzoyl)-L-glutamic acid hemihydrate; N-(4-硝基苯甲酰)-L-谷氨酸 半水合物

Database IDs

• CAS Number: 6758-40-3
• EC Number: 229-820-9
• PubChem SID: 162232205; 24853214
• PubChem CID: 16211591

CALCULATED PROPERTIES

• Acid pKa: 2.6509473
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9864836
• LogD (pH = 7.4): -6.181266
• Log P: 0.6811432
• Molar Refractivity: 68.7267 cm^3
• Polarizability: 25.582268 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 117-118 °C(lit.)
• Optical Rotation: [α]24/D +15.1°, c = 2 in 1 M NaOH

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: HO2CCH2CH2CH(NHCOC6H4NO2)CO2H · 1/2H2O