(2S)-2-[(2,4-dichlorophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 280445
• Molecular Formular: C12H13Cl2NO3
• Molecular Mass: 290.14252
• Monoisotopic Mass: 289.02724864
• SMILES: C(=O)(c1c(cc(cc1)Cl)Cl)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C12H13Cl2NO3/c1-6(2)10(12(17)18)15-11(16)8-4-3-7(13)5-9(8)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
• InChIKey: RSRQSHMLUDVDMC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dichlorophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2,4-dichlorophenyl)formamido]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(2,4-dichlorophenyl)formamido]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD08484271
• PubChem SID: 180665976
• PubChem CID: 1474158

CALCULATED PROPERTIES

• Acid pKa: 3.3016908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0086216
• LogD (pH = 7.4): -0.23585308
• Log P: 3.1898942
• Molar Refractivity: 69.2168 cm^3
• Polarizability: 26.781603 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.759

Product Information

• Purity: 95%