1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate

• ChemBase ID: 148077
• Molecular Formular: C16H20N2O7
• Molecular Mass: 352.3392
• Monoisotopic Mass: 352.12705099
• SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)[N+](=O)[O-])CCC(=O)OCC
• InChI: InChI=1S/C16H20N2O7/c1-3-24-14(19)10-9-13(16(21)25-4-2)17-15(20)11-5-7-12(8-6-11)18(22)23/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,20)/t13-/m0/s1
• InChIKey: OTQQWHKIMACEHP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate
• IUPAC Traditional name: 1,5-diethyl (2S)-2-[(4-nitrophenyl)formamido]pentanedioate
• Synonyms: N-(4-Nitrobenzoyl)-L-glutamic acid diethyl ester; N-(4-硝基苯甲酰)-L-谷氨酸二乙酯

Database IDs

• CAS Number: 7148-24-5
• MDL Number: MFCD00007347
• PubChem SID: 162242254; 24853213
• PubChem CID: 2724178

CALCULATED PROPERTIES

• Acid pKa: 13.899086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6865472
• LogD (pH = 7.4): 1.6865472
• Log P: 1.6865473
• Molar Refractivity: 87.7621 cm^3
• Polarizability: 33.301765 Å^3
• Polar Surface Area: 127.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)
• Optical Rotation: [α]24/D +20.5°, c = 2 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C2H5O2CCH2CH2CH(NHCOC6H4NO2)CO2C2H5

DETAILS

Sigma Aldrich - 221104

Packaging
1 g in glass bottle