4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid

C14H18N2O4 — CID 43473711

IUPAC4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
SMILESCC(=O)c1cccc(NC(=O)CNCCCC(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(17)11-4-2-5-12(8-11)16-13(18)9-15-7-3-6-14(19)20/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyZIARVCZYNFKKTK-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.28
Rot. Bonds8

About 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473711) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID43473711
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid
SMILESCC(=O)c1cccc(NC(=O)CNCCCC(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(17)11-4-2-5-12(8-11)16-13(18)9-15-7-3-6-14(19)20/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyZIARVCZYNFKKTK-UHFFFAOYSA-N
XLogP1.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(butylamino)acetyl]amino]phenyl]benzamide
CID 54815494
N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
N-(3-acetylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908291
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
N-(3-acetylphenyl)propanamide
CID 903063
3-[[2-(3-methoxypropylamino)acetyl]amino]-N-methylbenzamide
CID 54829165
N-(3-acetylphenyl)-2-(tert-butylamino)acetamide
CID 31628083
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
N-(3-acetylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998163

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid (CID 43473711) is 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid is CC(=O)c1cccc(NC(=O)CNCCCC(=O)O)c1.
What is the InChIKey of 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is ZIARVCZYNFKKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)11-4-2-5-12(8-11)16-13(18)9-15-7-3-6-14(19)20/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).