(2S)-2-(4-hydroxyphenyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 206753
• Molecular Formular: C25H23NO7
• Molecular Mass: 449.45262
• Monoisotopic Mass: 449.14745208
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)c1ccc(cc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)O)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H23NO7/c1-12-11-32-22-14(3)23-19(10-18(12)22)13(2)17(25(31)33-23)8-9-20(28)26-21(24(29)30)15-4-6-16(27)7-5-15/h4-7,10-11,21,27H,8-9H2,1-3H3,(H,26,28)(H,29,30)/t21-/m0/s1
• InChIKey: AQOFRUWLFYIEOR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphenyl)-2-(3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: (S)-(4-hydroxyphenyl)(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164262663
• PubChem CID: 1777096

CALCULATED PROPERTIES

• Acid pKa: 3.2240133
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5059767
• LogD (pH = 7.4): 0.31610748
• Log P: 3.7607472
• Molar Refractivity: 119.1209 cm^3
• Polarizability: 46.58749 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds