methyl 2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]acetate

• ChemBase ID: 222125
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)CC(C)C
• InChI: InChI=1S/C17H22N2O4/c1-11(2)8-14(16(21)18-9-15(20)23-3)19-10-12-6-4-5-7-13(12)17(19)22/h4-7,11,14H,8-10H2,1-3H3,(H,18,21)/t14-/m0/s1
• InChIKey: RNTGUHMITCHHFW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]acetate
• IUPAC Traditional name: methyl 2-[(2S)-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamido]acetate

Database IDs

• PubChem SID: 164278035
• PubChem CID: 39377678

CALCULATED PROPERTIES

• Acid pKa: 12.2782135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3639339
• LogD (pH = 7.4): 1.3639289
• Log P: 1.363934
• Molar Refractivity: 85.3091 cm^3
• Polarizability: 32.852108 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds