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

• ChemBase ID: 199996
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)O)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C22H21NO7/c1-11-15-7-9-17(25)12(2)20(15)30-22(29)16(11)8-10-18(26)23-19(21(27)28)13-3-5-14(24)6-4-13/h3-7,9,19,24-25H,8,10H2,1-2H3,(H,23,26)(H,27,28)/t19-/m0/s1
• InChIKey: UHOAYOKNAVBHGR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255906
• PubChem CID: 6576362

CALCULATED PROPERTIES

• Acid pKa: 3.2855027
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.587158
• LogD (pH = 7.4): -0.7085831
• Log P: 2.7846372
• Molar Refractivity: 107.2195 cm^3
• Polarizability: 41.101086 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