2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-2-phenylacetic acid

• ChemBase ID: 207289
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C28H29NO6/c1-15-18(11-12-22(30)29-23(26(31)32)17-9-7-6-8-10-17)27(33)35-25-16(2)24-20(13-19(15)25)21(14-34-24)28(3,4)5/h6-10,13-14,23H,11-12H2,1-5H3,(H,29,30)(H,31,32)
• InChIKey: PLCQFHMTOTVIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-2-phenylacetic acid
• IUPAC Traditional name: (3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164263199
• PubChem CID: 3773518

CALCULATED PROPERTIES

• Acid pKa: 3.413532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0213056
• LogD (pH = 7.4): 1.6964867
• Log P: 5.0959473
• Molar Refractivity: 130.7647 cm^3
• Polarizability: 51.484173 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds