(2S,3R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 119995
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-3-9(2)12(14(17)18)15-8-10-6-4-5-7-11(10)13(15)16/h4-7,9,12H,3,8H2,1-2H3,(H,17,18)/t9-,12+/m1/s1
• InChIKey: SDNDNHOVHJTJPB-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanoic acid
• Synonyms: (2S,3R)-3-methyl-2-(1-oxoisoindolin-2-yl)pentanoic acid

Database IDs

• PubChem SID: 162108111
• PubChem CID: 40501826

CALCULATED PROPERTIES

• Acid pKa: 3.7950263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69426274
• LogD (pH = 7.4): -0.86338943
• Log P: 2.401277
• Molar Refractivity: 67.6595 cm^3
• Polarizability: 25.844564 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds