(2S)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylbutanoic acid

• ChemBase ID: 205915
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-14(2)25(26(30)31)28-23(29)11-10-18-15(3)19-12-20-22(13-21(19)34-27(18)32)33-16(4)24(20)17-8-6-5-7-9-17/h5-9,12-14,25H,10-11H2,1-4H3,(H,28,29)(H,30,31)/t25-/m0/s1
• InChIKey: MJDNCDCSLAUWPT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261825
• PubChem CID: 1775342

CALCULATED PROPERTIES

• Acid pKa: 3.5118022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.42369
• LogD (pH = 7.4): 1.0322373
• Log P: 4.4040866
• Molar Refractivity: 126.4751 cm^3
• Polarizability: 51.078342 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