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

• ChemBase ID: 204217
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(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)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C27H27NO7/c1-14-17-10-19-20(27(2,3)4)13-34-22(19)12-23(17)35-26(33)18(14)11-24(30)28-21(25(31)32)9-15-5-7-16(29)8-6-15/h5-8,10,12-13,21,29H,9,11H2,1-4H3,(H,28,30)(H,31,32)/t21-/m0/s1
• InChIKey: VFNPUDKISYFBFC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260127
• PubChem CID: 1768153

CALCULATED PROPERTIES

• Acid pKa: 3.3466892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9845495
• LogD (pH = 7.4): 0.7038881
• Log P: 4.1230536
• Molar Refractivity: 127.8584 cm^3
• Polarizability: 50.33862 Å^3
• Polar Surface Area: 126.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds