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

• ChemBase ID: 198495
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C21H19NO7/c1-11-15-7-6-14(24)9-18(15)29-21(28)16(11)10-19(25)22-17(20(26)27)8-12-2-4-13(23)5-3-12/h2-7,9,17,23-24H,8,10H2,1H3,(H,22,25)(H,26,27)/t17-/m0/s1
• InChIKey: ZCGYWIGWALNFPL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254405
• PubChem CID: 6851421

CALCULATED PROPERTIES

• Acid pKa: 3.3203323
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.050591793
• LogD (pH = 7.4): -1.4638581
• Log P: 2.1153083
• Molar Refractivity: 102.3323 cm^3
• Polarizability: 39.34576 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds