4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid

C13H14N2O4 — CID 55050342

IUPAC4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H14N2O4/c16-11(5-6-12(17)18)14-13(19)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,17,18)(H,14,16,19)
InChIKeyNHZIXDGOPNHEHX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.10
Rot. Bonds3

About 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid

4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid (PubChem CID 55050342) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid
PubChem CID55050342
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C13H14N2O4/c16-11(5-6-12(17)18)14-13(19)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,17,18)(H,14,16,19)
InChIKeyNHZIXDGOPNHEHX-UHFFFAOYSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid (CID 55050342) is 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid?
The InChIKey is NHZIXDGOPNHEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(5-6-12(17)18)14-13(19)15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H,17,18)(H,14,16,19).
What are the key properties of 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid?
4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 55050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).