4-(3-carbamoylanilino)-4-oxobutanoic acid

C11H12N2O4 — CID 722008

IUPAC4-(3-carbamoylanilino)-4-oxobutanoic acid
SMILESNC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H12N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-3,6H,4-5H2,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyIQDYBIOBYSQBQY-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.59
Rot. Bonds5

About 4-(3-carbamoylanilino)-4-oxobutanoic acid

4-(3-carbamoylanilino)-4-oxobutanoic acid (PubChem CID 722008) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(3-carbamoylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-carbamoylanilino)-4-oxobutanoic acid
PubChem CID722008
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-(3-carbamoylanilino)-4-oxobutanoic acid
SMILESNC(=O)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H12N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-3,6H,4-5H2,(H2,12,17)(H,13,14)(H,15,16)
InChIKeyIQDYBIOBYSQBQY-UHFFFAOYSA-N
XLogP0.59
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(Benzoylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamoylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-carbamoylanilino)-4-oxobutanoic acid (CID 722008) is 4-(3-carbamoylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-carbamoylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-carbamoylanilino)-4-oxobutanoic acid is NC(=O)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-carbamoylanilino)-4-oxobutanoic acid?
The InChIKey is IQDYBIOBYSQBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-3,6H,4-5H2,(H2,12,17)(H,13,14)(H,15,16).
What are the key properties of 4-(3-carbamoylanilino)-4-oxobutanoic acid?
4-(3-carbamoylanilino)-4-oxobutanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamoylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 722008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).