(2S,3S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 197942
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C20H25NO6/c1-4-6-13-9-18(23)27-16-10-14(7-8-15(13)16)26-11-17(22)21-19(20(24)25)12(3)5-2/h7-10,12,19H,4-6,11H2,1-3H3,(H,21,22)(H,24,25)/t12-,19-/m0/s1
• InChIKey: LUZBZTTVHIEOPE-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164253852
• PubChem CID: 1801982

CALCULATED PROPERTIES

• Acid pKa: 3.4173422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0167671
• LogD (pH = 7.4): -0.31071925
• Log P: 3.0877485
• Molar Refractivity: 98.4744 cm^3
• Polarizability: 38.401062 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds