(2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid

• ChemBase ID: 246890
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: c1(=O)cc(C(=O)N[C@H](C(=O)O)[C@H](CC)C)ccn1C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C13H18N2O4/c1-4-8(2)11(13(18)19)14-12(17)9-5-6-15(3)10(16)7-9/h5-8,11H,4H2,1-3H3,(H,14,17)(H,18,19)/t8-,11-/m0/s1
• InChIKey: RDYDCVRECMUTNY-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[(1-methyl-2-oxopyridin-4-yl)formamido]pentanoic acid
• Synonyms: (2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid

Database IDs

• MDL Number: MFCD16376871
• PubChem SID: 164302800
• PubChem CID: 61132696

CALCULATED PROPERTIES

• Acid pKa: 3.9769619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0618596
• LogD (pH = 7.4): -2.7017806
• Log P: 0.47113672
• Molar Refractivity: 69.8352 cm^3
• Polarizability: 26.462606 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%