(2S)-2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid

• ChemBase ID: 250694
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)c1cc(ccn1)Cl
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1nccc(c1)Cl)C
• InChI: InChI=1S/C12H15ClN2O3/c1-7(2)5-10(12(17)18)15-11(16)9-6-8(13)3-4-14-9/h3-4,6-7,10H,5H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1
• InChIKey: DKNDWNDGLDQVLJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(4-chloropyridin-2-yl)formamido]-4-methylpentanoic acid
• Synonyms: (2S)-2-{[(4-chloropyridin-2-yl)carbonyl]amino}-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD08271779
• PubChem SID: 164306604
• PubChem CID: 7131384

CALCULATED PROPERTIES

• Acid pKa: 3.3310375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.033292957
• LogD (pH = 7.4): -1.2988315
• Log P: 2.1206424
• Molar Refractivity: 66.5611 cm^3
• Polarizability: 25.80886 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%