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

• ChemBase ID: 204909
• Molecular Formular: C28H28ClNO6
• Molecular Mass: 509.97802
• Monoisotopic Mass: 509.1605153
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C28H28ClNO6/c1-15-18(9-10-25(31)30-22(26(32)33)11-16-5-7-17(29)8-6-16)27(34)36-24-13-23-20(12-19(15)24)21(14-35-23)28(2,3)4/h5-8,12-14,22H,9-11H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: NVOIYJCBMDEPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260819
• PubChem CID: 4300185

CALCULATED PROPERTIES

• Acid pKa: 3.509072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4922621
• LogD (pH = 7.4): 2.1025705
• Log P: 5.475232
• Molar Refractivity: 135.2833 cm^3
• Polarizability: 53.43988 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds