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

• ChemBase ID: 199944
• Molecular Formular: C25H23NO7
• Molecular Mass: 449.45262
• Monoisotopic Mass: 449.14745208
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H23NO7/c1-12-11-32-22-14(3)23-18(9-17(12)22)13(2)19(25(31)33-23)10-21(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: KZRBMJCYIYDJSM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255854
• PubChem CID: 1804478

CALCULATED PROPERTIES

• Acid pKa: 3.3588347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4779116
• LogD (pH = 7.4): 0.18850175
• Log P: 3.6048398
• Molar Refractivity: 119.2749 cm^3
• Polarizability: 46.59116 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