(2S,3R)-2-[(2,4-dinitrophenyl)amino]-3-hydroxybutanoic acid

• ChemBase ID: 132005
• Molecular Formular: C10H11N3O7
• Molecular Mass: 285.21024
• Monoisotopic Mass: 285.05969971
• SMILES: C[C@H]([C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])O
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])O
• InChI: InChI=1S/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)/t5-,9+/m1/s1
• InChIKey: PWOCOTZWYFGDMO-ANLVUFKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[(2,4-dinitrophenyl)amino]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S,3R)-2-[(2,4-dinitrophenyl)amino]-3-hydroxybutanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-L-threonine

Database IDs

• CAS Number: 1655-65-8
• EC Number: 216-746-7
• MDL Number: MFCD00038095
• PubChem SID: 162226282
• PubChem CID: 40488071

CALCULATED PROPERTIES

• Acid pKa: 2.5484304
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.4578007
• LogD (pH = 7.4): -2.117214
• Log P: 1.3924049
• Molar Refractivity: 67.4422 cm^3
• Polarizability: 24.064854 Å^3
• Polar Surface Area: 161.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3