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

• ChemBase ID: 198769
• Molecular Formular: C25H23NO7
• Molecular Mass: 449.45262
• Monoisotopic Mass: 449.14745208
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H23NO7/c1-12-14(3)32-21-11-22-18(9-17(12)21)13(2)19(25(31)33-22)10-23(28)26-20(24(29)30)8-15-4-6-16(27)7-5-15/h4-7,9,11,20,27H,8,10H2,1-3H3,(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: PDGLCBLDBVYUDT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254679
• PubChem CID: 1753460

CALCULATED PROPERTIES

• Acid pKa: 3.3500867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1557118
• LogD (pH = 7.4): -0.12740101
• Log P: 3.2909799
• Molar Refractivity: 119.3834 cm^3
• Polarizability: 46.588562 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