4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid

C14H17NO4 — CID 112517077

IUPAC4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-10(14(18)19)8-13(17)15-12-6-4-5-11(7-12)9(2)16/h4-7,10H,3,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJQICYQSIUKRXQZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.33
Rot. Bonds6

About 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid

4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid (PubChem CID 112517077) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
PubChem CID112517077
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-10(14(18)19)8-13(17)15-12-6-4-5-11(7-12)9(2)16/h4-7,10H,3,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJQICYQSIUKRXQZ-UHFFFAOYSA-N
XLogP2.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
CID 2140649
N-(3-acetylphenyl)propanamide
CID 903063
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
N-(3-acetylphenyl)-3,4,4-trimethylpentanamide
CID 55260812
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
N-[(1S)-3-(3-acetylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 2464081
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
CID 102132384
N-[2-(3-acetylanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999507
N-(3-benzoylphenyl)-2-ethylbutanamide
CID 974891

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid (CID 112517077) is 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)Nc1cccc(C(C)=O)c1)C(=O)O.
What is the InChIKey of 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid?
The InChIKey is JQICYQSIUKRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-10(14(18)19)8-13(17)15-12-6-4-5-11(7-12)9(2)16/h4-7,10H,3,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid?
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 112517077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).