(2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 201553
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H25NO7/c1-13-17-8-10-20(31-3)14(2)22(17)32-24(30)18(13)9-11-21(27)25-19(23(28)29)12-15-4-6-16(26)7-5-15/h4-8,10,19,26H,9,11-12H2,1-3H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: MLRFPBSLKXMWGQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164257463
• PubChem CID: 1760344

CALCULATED PROPERTIES

• Acid pKa: 3.442221
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.171981
• LogD (pH = 7.4): -0.17604354
• Log P: 3.2191925
• Molar Refractivity: 116.4568 cm^3
• Polarizability: 44.83918 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds