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

• ChemBase ID: 222716
• 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)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@H](C(=O)OC)NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C)C
• InChI: InChI=1S/C18H24N2O4/c1-5-11(2)15(18(23)24-4)19-16(21)12(3)20-10-13-8-6-7-9-14(13)17(20)22/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,21)/t11-,12+,15-/m1/s1
• InChIKey: REKRTOLWJQMGGP-TYNCELHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278626
• PubChem CID: 39378422

CALCULATED PROPERTIES

• Acid pKa: 12.117539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0106518
• LogD (pH = 7.4): 2.0106447
• Log P: 2.010652
• Molar Refractivity: 89.726 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