(2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase ID: 188538
• Molecular Formular: C14H15NO6
• Molecular Mass: 293.272
• Monoisotopic Mass: 293.08993721
• SMILES: c12c(CN[C@H](C(=O)O)CO)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: OC[C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C14H15NO6/c1-7-4-12(18)21-13-8(7)2-3-11(17)9(13)5-15-10(6-16)14(19)20/h2-4,10,15-17H,5-6H2,1H3,(H,19,20)/t10-/m0/s1
• InChIKey: IYOFCNNMOBCILN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}propanoic acid

Database IDs

• PubChem SID: 164244448
• PubChem CID: 6851099

CALCULATED PROPERTIES

• Acid pKa: 1.0914716
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.1652055
• LogD (pH = 7.4): -2.962791
• Log P: -2.135348
• Molar Refractivity: 73.1817 cm^3
• Polarizability: 28.264988 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds