(2S)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 204099
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C28H29NO6/c1-14(2)24(27(31)32)29-22(30)12-11-19-15(3)20-13-21-23(18-9-7-6-8-10-18)17(5)34-26(21)16(4)25(20)35-28(19)33/h6-10,13-14,24H,11-12H2,1-5H3,(H,29,30)(H,31,32)/t24-/m0/s1
• InChIKey: UEKWCTOVBKYTRC-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164260009
• PubChem CID: 1767770

CALCULATED PROPERTIES

• Acid pKa: 3.528639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9533145
• LogD (pH = 7.4): 1.5508529
• Log P: 4.917508
• Molar Refractivity: 131.5163 cm^3
• Polarizability: 52.843845 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds