(2R)-2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 207604
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(cn(ccc1=O)C[C@@H](C(=O)O)N)O
• Canonical SMILES: OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N
• InChI: InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)
• InChIKey: WZNJWVWKTVETCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid

Database IDs

• PubChem SID: 164263514
• PubChem CID: 1257702

CALCULATED PROPERTIES

• Acid pKa: 1.9351499
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.959101
• LogD (pH = 7.4): -2.9720697
• Log P: -2.9591975
• Molar Refractivity: 48.6582 cm^3
• Polarizability: 18.249966 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds