2-[(2-chloro-5-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233540
• Molecular Formular: C12H13ClN2O5S
• Molecular Mass: 332.76002
• Monoisotopic Mass: 332.02337021
• SMILES: c1(C(=O)NC(C(=O)O)CCSC)cc([N+](=O)[O-])ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)NC(C(=O)O)CCSC)c(cc1)Cl
• InChI: InChI=1S/C12H13ClN2O5S/c1-21-5-4-10(12(17)18)14-11(16)8-6-7(15(19)20)2-3-9(8)13/h2-3,6,10H,4-5H2,1H3,(H,14,16)(H,17,18)
• InChIKey: GYRCHSSTOFWEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-5-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-chloro-5-nitrophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2-chloro-5-nitrobenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD04619504
• PubChem SID: 164289450
• PubChem CID: 3863973

CALCULATED PROPERTIES

• Acid pKa: 2.9218202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24352188
• LogD (pH = 7.4): -1.1934048
• Log P: 2.289767
• Molar Refractivity: 79.8298 cm^3
• Polarizability: 29.920404 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%