methyl (2R)-4-methyl-2-[(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]pentanoate

• ChemBase ID: 222525
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)N[C@@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C)CC(C)C
• InChI: InChI=1S/C18H24N2O4/c1-11(2)9-15(18(23)24-4)19-16(21)12(3)20-10-13-7-5-6-8-14(13)17(20)22/h5-8,11-12,15H,9-10H2,1-4H3,(H,19,21)/t12-,15+/m0/s1
• InChIKey: OMCNVSGQEFDCGJ-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278435
• PubChem CID: 39378187

CALCULATED PROPERTIES

• Acid pKa: 12.147242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9326981
• LogD (pH = 7.4): 1.9326915
• Log P: 1.9326982
• Molar Refractivity: 89.803 cm^3
• Polarizability: 34.68637 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