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

• ChemBase ID: 205181
• Molecular Formular: C23H19NO7
• Molecular Mass: 421.39946
• Monoisotopic Mass: 421.11615195
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C23H19NO7/c1-11-10-30-18-9-19-16(7-15(11)18)12(2)17(23(29)31-19)8-20(26)24-21(22(27)28)13-3-5-14(25)6-4-13/h3-7,9-10,21,25H,8H2,1-2H3,(H,24,26)(H,27,28)/t21-/m0/s1
• InChIKey: RUQXWFPWTDQOGR-NRFANRHFSA-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)-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (S)-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)(4-hydroxyphenyl)acetic acid

Database IDs

• PubChem SID: 164261091
• PubChem CID: 1772174

CALCULATED PROPERTIES

• Acid pKa: 3.1896384
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.51569086
• LogD (pH = 7.4): -0.64800566
• Log P: 2.8027573
• Molar Refractivity: 109.4787 cm^3
• Polarizability: 42.989445 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds