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

• ChemBase ID: 199379
• Molecular Formular: C24H21NO7
• Molecular Mass: 435.42604
• Monoisotopic Mass: 435.13180202
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H21NO7/c1-12-11-31-20-10-21-17(8-16(12)20)13(2)18(24(30)32-21)9-22(27)25-19(23(28)29)7-14-3-5-15(26)6-4-14/h3-6,8,10-11,19,26H,7,9H2,1-2H3,(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: LNAOLBVHFGAPNM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255289
• PubChem CID: 1755220

CALCULATED PROPERTIES

• Acid pKa: 3.3474479
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9536371
• LogD (pH = 7.4): -0.32757202
• Log P: 3.0914185
• Molar Refractivity: 114.2337 cm^3
• Polarizability: 44.828808 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