3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid

C12H14N2O4 — CID 55049118

IUPAC3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
SMILESCCNC(=O)c1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-2-13-12(18)8-3-5-9(6-4-8)14-10(15)7-11(16)17/h3-6H,2,7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyPPGYVQMSUSIHKJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.85
Rot. Bonds5

About 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid

3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid (PubChem CID 55049118) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
PubChem CID55049118
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
SMILESCCNC(=O)c1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-2-13-12(18)8-3-5-9(6-4-8)14-10(15)7-11(16)17/h3-6H,2,7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyPPGYVQMSUSIHKJ-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
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

methyl 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoate
CID 28638135
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
[4-(ethylcarbamoyl)phenyl]carbamic acid;propane
CID 142227182
N-ethyl-4-[[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54839505
4-benzamido-N-ethylbenzamide
CID 17153265
N-ethyl-4-(phenylcarbamoylamino)benzamide
CID 17234281
4-[(2-ethoxyacetyl)amino]-N-ethylbenzamide
CID 60793697
4-[(3-amino-3-methylbutanoyl)amino]-N-ethylbenzamide
CID 64684848
N-ethyl-4-[[2-(propylamino)acetyl]amino]benzamide
CID 54818586
methyl N-[4-(ethylcarbamoyl)phenyl]carbamate
CID 17123934
4-(3-aminobutanoylamino)-N-ethylbenzamide;hydrochloride
CID 119714141
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid (CID 55049118) is 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid is CCNC(=O)c1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid?
The InChIKey is PPGYVQMSUSIHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-13-12(18)8-3-5-9(6-4-8)14-10(15)7-11(16)17/h3-6H,2,7H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid?
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 55049118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).