2-[(2,4-dinitrophenyl)amino]-3-[(2,4-dinitrophenyl)sulfanyl]propanoic acid

• ChemBase ID: 132595
• Molecular Formular: C15H11N5O10S
• Molecular Mass: 453.34034
• Monoisotopic Mass: 453.02266258
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C15H11N5O10S/c21-15(22)11(16-10-3-1-8(17(23)24)5-12(10)19(27)28)7-31-14-4-2-9(18(25)26)6-13(14)20(29)30/h1-6,11,16H,7H2,(H,21,22)
• InChIKey: BWXMKHIUCXHRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]-3-[(2,4-dinitrophenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]-3-[(2,4-dinitrophenyl)sulfanyl]propanoic acid
• Synonyms: N,S-Di(2,4-dinitrophenyl)-L-cysteine; N,S-Di(DNP)-L-cysteine

Database IDs

• CAS Number: 1655-62-5
• MDL Number: MFCD00038472
• PubChem SID: 162226872; 24894221
• PubChem CID: 259736

CALCULATED PROPERTIES

• Acid pKa: 2.1379383
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 0.57924557
• LogD (pH = 7.4): 0.19453436
• Log P: 3.716153
• Molar Refractivity: 108.4316 cm^3
• Polarizability: 38.136623 Å^3
• Polar Surface Area: 232.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)