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

• ChemBase ID: 204079
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H27NO6/c1-13(2)23(26(30)31)28-21(29)12-19-14(3)18-11-20-22(17-9-7-6-8-10-17)16(5)33-25(20)15(4)24(18)34-27(19)32/h6-11,13,23H,12H2,1-5H3,(H,28,29)(H,30,31)/t23-/m0/s1
• InChIKey: LJAYUQZTQWLPCR-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259989
• PubChem CID: 1767714

CALCULATED PROPERTIES

• Acid pKa: 3.492773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4743137
• LogD (pH = 7.4): 1.095407
• Log P: 4.4729395
• Molar Refractivity: 126.9153 cm^3
• Polarizability: 51.00096 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds