2-{2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 221610
• Molecular Formular: C14H15N3O5
• Molecular Mass: 305.286
• Monoisotopic Mass: 305.1011706
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)CN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C14H15N3O5/c18-11(16-6-13(20)21)5-15-12(19)8-17-7-9-3-1-2-4-10(9)14(17)22/h1-4H,5-8H2,(H,15,19)(H,16,18)(H,20,21)
• InChIKey: TVDGNRPJIXOMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(1-oxo-3H-isoindol-2-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164277520
• PubChem CID: 29147807

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5073166
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6947598
• LogD (pH = 7.4): -5.0833106
• Log P: -1.7101176
• Molar Refractivity: 75.176 cm^3
• Polarizability: 28.419174 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds