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

• ChemBase ID: 199621
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C27H27NO7/c1-13-16(4)34-24-15(3)25-21(12-20(13)24)14(2)19(27(33)35-25)9-10-23(30)28-22(26(31)32)11-17-5-7-18(29)8-6-17/h5-8,12,22,29H,9-11H2,1-4H3,(H,28,30)(H,31,32)/t22-/m0/s1
• InChIKey: ADOIZCCZNDEESB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255531
• PubChem CID: 1804115

CALCULATED PROPERTIES

• Acid pKa: 3.3843365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1463568
• LogD (pH = 7.4): 0.83876187
• Log P: 4.24897
• Molar Refractivity: 129.0256 cm^3
• Polarizability: 50.188633 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