2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

C23H22N2O7 — CID 67782373

IUPAC2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)c1ccccc1N(CC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O7/c1-23(2,3)32-22(31)16-10-6-7-11-17(16)24(13-19(27)28)18(26)12-25-20(29)14-8-4-5-9-15(14)21(25)30/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyTVZXVLLBVAQSEX-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.36
Rot. Bonds6

About 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid

2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (PubChem CID 67782373) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
PubChem CID67782373
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)c1ccccc1N(CC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22N2O7/c1-23(2,3)32-22(31)16-10-6-7-11-17(16)24(13-19(27)28)18(26)12-25-20(29)14-8-4-5-9-15(14)21(25)30/h4-11H,12-13H2,1-3H3,(H,27,28)
InChIKeyTVZXVLLBVAQSEX-UHFFFAOYSA-N
XLogP2.36
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The IUPAC name of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid (CID 67782373) is 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is CC(C)(C)OC(=O)c1ccccc1N(CC(=O)O)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
The InChIKey is TVZXVLLBVAQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-23(2,3)32-22(31)16-10-6-7-11-17(16)24(13-19(27)28)18(26)12-25-20(29)14-8-4-5-9-15(14)21(25)30/h4-11H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid?
2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid has a molecular weight of 438.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid is sourced from PubChem (CID 67782373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).