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

• ChemBase ID: 201178
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H23NO7/c1-13-17-8-7-16(30-2)12-20(17)31-23(29)18(13)9-10-21(26)24-19(22(27)28)11-14-3-5-15(25)6-4-14/h3-8,12,19,25H,9-11H2,1-2H3,(H,24,26)(H,27,28)/t19-/m0/s1
• InChIKey: JLCMQWWMJSTJNP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257088
• PubChem CID: 1759225

CALCULATED PROPERTIES

• Acid pKa: 3.4194198
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.63671386
• LogD (pH = 7.4): -0.69553924
• Log P: 2.705771
• Molar Refractivity: 111.4156 cm^3
• Polarizability: 43.078396 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