(2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoic acid

• ChemBase ID: 192273
• Molecular Formular: C28H22F3NO7
• Molecular Mass: 541.4719896
• Monoisotopic Mass: 541.13483671
• SMILES: c1(c(c(=O)c2c(o1)c(CN[C@H](C(=O)O)Cc1ccccc1)c(cc2)O)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NCc1c(O)ccc2c1oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F
• InChI: InChI=1S/C28H22F3NO7/c29-28(30,31)26-23(16-6-9-21-22(13-16)38-11-10-37-21)24(34)17-7-8-20(33)18(25(17)39-26)14-32-19(27(35)36)12-15-4-2-1-3-5-15/h1-9,13,19,32-33H,10-12,14H2,(H,35,36)/t19-/m0/s1
• InChIKey: WJBDIXJWKOWZDD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl}amino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164248183
• PubChem CID: 6352172

CALCULATED PROPERTIES

• Acid pKa: 1.5365715
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.7134248
• LogD (pH = 7.4): 0.30245388
• Log P: 2.1252317
• Molar Refractivity: 133.6446 cm^3
• Polarizability: 50.33107 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds