3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

C20H16N2O7 — CID 1318257

IUPAC3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIInChI=1S/C20H16N2O7/c1-11(23)29-14-5-2-12(3-6-14)18(26)21-13-4-7-15-16(10-13)20(28)22(19(15)27)9-8-17(24)25/h2-7,10H,8-9H2,1H3,(H,21,26)(H,24,25)
InChIKeyODHZHUVEHIIDQS-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.93
Rot. Bonds6

About 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 1318257) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID1318257
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIInChI=1S/C20H16N2O7/c1-11(23)29-14-5-2-12(3-6-14)18(26)21-13-4-7-15-16(10-13)20(28)22(19(15)27)9-8-17(24)25/h2-7,10H,8-9H2,1H3,(H,21,26)(H,24,25)
InChIKeyODHZHUVEHIIDQS-UHFFFAOYSA-N
XLogP1.93
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 1318257) is 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1.
What is the InChIKey of 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is ODHZHUVEHIIDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-11(23)29-14-5-2-12(3-6-14)18(26)21-13-4-7-15-16(10-13)20(28)22(19(15)27)9-8-17(24)25/h2-7,10H,8-9H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 396.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-acetyloxybenzoyl)amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 1318257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).