(2S,3R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-ylmethyl)pentanamide

• ChemBase ID: 228024
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCc1cnccc1)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@H](N1Cc2c(C1=O)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C20H23N3O2/c1-3-14(2)18(19(24)22-12-15-7-6-10-21-11-15)23-13-16-8-4-5-9-17(16)20(23)25/h4-11,14,18H,3,12-13H2,1-2H3,(H,22,24)/t14-,18+/m1/s1
• InChIKey: UGJBHICPJNHZJD-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-ylmethyl)pentanamide
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(1-oxo-3H-isoindol-2-yl)-N-(pyridin-3-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164283934
• PubChem CID: 71755143

CALCULATED PROPERTIES

• Acid pKa: 14.756052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2522726
• LogD (pH = 7.4): 2.3237975
• Log P: 2.3248112
• Molar Refractivity: 96.8341 cm^3
• Polarizability: 37.05836 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds