4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid

C15H19FN2O4S — CID 82032997

IUPAC4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H19FN2O4S/c1-10(15(22)17-8-2-3-14(20)21)23-9-13(19)18-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyMVDQEVXUPZZEPQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.87
Rot. Bonds9

About 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid

4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid (PubChem CID 82032997) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
PubChem CID82032997
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H19FN2O4S/c1-10(15(22)17-8-2-3-14(20)21)23-9-13(19)18-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyMVDQEVXUPZZEPQ-UHFFFAOYSA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.87
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

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920006
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(2-fluoro-N-methylanilino)propyl]propanamide
CID 55907635
N-(3-cyclohexyloxypropyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 51222306
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
CID 82032975
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 40626081
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid?
The IUPAC name of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid (CID 82032997) is 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid?
The canonical SMILES for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid?
The InChIKey is MVDQEVXUPZZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-10(15(22)17-8-2-3-14(20)21)23-9-13(19)18-12-6-4-11(16)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid?
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid has a molecular weight of 342.39 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid is sourced from PubChem (CID 82032997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).