(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 207647
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H21NO7/c1-11-7-17(25)20-12(2)15(22(29)30-18(20)8-11)10-19(26)23-16(21(27)28)9-13-3-5-14(24)6-4-13/h3-8,16,24-25H,9-10H2,1-2H3,(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: FSJULAQQWFCXPN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164263557
• PubChem CID: 6851315

CALCULATED PROPERTIES

• Acid pKa: 3.211276
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.35903978
• LogD (pH = 7.4): -1.0062983
• Log P: 2.6287298
• Molar Refractivity: 107.3735 cm^3
• Polarizability: 41.104744 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