2-[(2,4-dinitrophenyl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 131410
• Molecular Formular: C11H13N3O6S
• Molecular Mass: 315.30242
• Monoisotopic Mass: 315.05250615
• SMILES: CSCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CSCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O6S/c1-21-5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
• InChIKey: DOHZIJDJOSBJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-methionine; DNP-DL-methionine

Database IDs

• CAS Number: 1655-53-4
• EC Number: 216-740-4
• MDL Number: MFCD00067399
• PubChem SID: 162225688
• PubChem CID: 97001

CALCULATED PROPERTIES

• Acid pKa: 2.7929459
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.027155709
• LogD (pH = 7.4): -0.8204772
• Log P: 2.6741683
• Molar Refractivity: 78.5684 cm^3
• Polarizability: 28.216908 Å^3
• Polar Surface Area: 140.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: PD0710000
• German water hazard class: 3