4-(3-acetamidoanilino)-4-oxobutanoic acid

C12H14N2O4 — CID 825460

IUPAC4-(3-acetamidoanilino)-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyAMFAQKMKCJIZKM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.45
Rot. Bonds5

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

4-(3-acetamidoanilino)-4-oxobutanoic acid (PubChem CID 825460) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-4-oxobutanoic acid
PubChem CID825460
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-(3-acetamidoanilino)-4-oxobutanoic acid
SMILESCC(=O)Nc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C12H14N2O4/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyAMFAQKMKCJIZKM-UHFFFAOYSA-N
XLogP1.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43396404
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
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N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
N-(3-acetamidophenyl)-3-(N-methylanilino)propanamide
CID 109034676
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
N-(3-acetamidophenyl)-3-pyrrol-1-ylpropanamide
CID 110688727
2-[3-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]acetic acid
CID 119352064
4-(3-acetamido-4-chloroanilino)-4-oxobutanoic acid
CID 881020
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetamidoanilino)-4-oxobutanoic acid (CID 825460) is 4-(3-acetamidoanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetamidoanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetamidoanilino)-4-oxobutanoic acid is CC(=O)Nc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-4-oxobutanoic acid?
The InChIKey is AMFAQKMKCJIZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-(3-acetamidoanilino)-4-oxobutanoic acid?
4-(3-acetamidoanilino)-4-oxobutanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-4-oxobutanoic acid is sourced from PubChem (CID 825460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).