2-[(4-chloro-3-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 232400
• Molecular Formular: C12H13ClN2O5S
• Molecular Mass: 332.76002
• Monoisotopic Mass: 332.02337021
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)O)CCSC)ccc1Cl)[O-]
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)
• InChIKey: VZGWGQNOCDOXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(4-chloro-3-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(4-Chloro-3-nitro-benzoylamino)-4-methylsulfanyl-butyric acid

Database IDs

• MDL Number: MFCD04614649
• PubChem SID: 164288310
• PubChem CID: 3726936

CALCULATED PROPERTIES

• Acid pKa: 2.919916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24526322
• LogD (pH = 7.4): -1.1935995
• Log P: 2.289767
• Molar Refractivity: 79.8298 cm^3
• Polarizability: 29.934923 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%