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

• ChemBase ID: 198611
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-14(2)24(25(29)30)27-23(28)10-9-17-15(3)18-11-19-20(16-7-5-4-6-8-16)13-32-21(19)12-22(18)33-26(17)31/h4-8,11-14,24H,9-10H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: ZTTAMRHNTCJOKO-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254521
• PubChem CID: 1752943

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.2237055
• LogD (pH = 7.4): 0.8325421
• Log P: 4.2045255
• Molar Refractivity: 121.3254 cm^3
• Polarizability: 49.31546 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.511362
• H Acceptors: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds