3-(4-acetamidoanilino)-3-oxopropanoic acid

C11H12N2O4 — CID 55049633

IUPAC3-(4-acetamidoanilino)-3-oxopropanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-7(14)12-8-2-4-9(5-3-8)13-10(15)6-11(16)17/h2-5H,6H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyNXNXXRWHQLARFM-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.06
Rot. Bonds4

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

3-(4-acetamidoanilino)-3-oxopropanoic acid (PubChem CID 55049633) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(4-acetamidoanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-acetamidoanilino)-3-oxopropanoic acid
PubChem CID55049633
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-(4-acetamidoanilino)-3-oxopropanoic acid
SMILESCC(=O)Nc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-7(14)12-8-2-4-9(5-3-8)13-10(15)6-11(16)17/h2-5H,6H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyNXNXXRWHQLARFM-UHFFFAOYSA-N
XLogP1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
N-(4-acetamidophenyl)-4,4,4-trifluoro-3-oxobutanamide
CID 22279321
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
N-(4-acetamidophenyl)-3-aminopropanamide
CID 22692055
3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
CID 62232243
N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
3-oxo-N-phenylbutanamide
CID 161275903
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidoanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-acetamidoanilino)-3-oxopropanoic acid (CID 55049633) is 3-(4-acetamidoanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-acetamidoanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-acetamidoanilino)-3-oxopropanoic acid is CC(=O)Nc1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-(4-acetamidoanilino)-3-oxopropanoic acid?
The InChIKey is NXNXXRWHQLARFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7(14)12-8-2-4-9(5-3-8)13-10(15)6-11(16)17/h2-5H,6H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 3-(4-acetamidoanilino)-3-oxopropanoic acid?
3-(4-acetamidoanilino)-3-oxopropanoic acid has a molecular weight of 236.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidoanilino)-3-oxopropanoic acid is sourced from PubChem (CID 55049633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).