(2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 198589
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H15NO6/c1-7-10-4-3-9(17)5-12(10)22-15(21)11(7)6-13(18)16-8(2)14(19)20/h3-5,8,17H,6H2,1-2H3,(H,16,18)(H,19,20)/t8-/m0/s1
• InChIKey: ZTCRRLFZSKKTQV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254499
• PubChem CID: 5417121

CALCULATED PROPERTIES

• Acid pKa: 3.2900286
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4320825
• LogD (pH = 7.4): -2.8197188
• Log P: 0.7625473
• Molar Refractivity: 75.7324 cm^3
• Polarizability: 29.188131 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds