2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid

C13H16FNO3S — CID 61021149

IUPAC2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-2-15(9-13(17)18)12(16)7-8-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeySOAQWJHHNYSUBI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.24
Rot. Bonds7

About 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid

2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid (PubChem CID 61021149) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
PubChem CID61021149
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-2-15(9-13(17)18)12(16)7-8-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeySOAQWJHHNYSUBI-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
CID 61225273
N-ethyl-3-(4-fluorophenyl)sulfanyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 24982335
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
CID 79269027
2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 107434105
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid (CID 61021149) is 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid?
The InChIKey is SOAQWJHHNYSUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-15(9-13(17)18)12(16)7-8-19-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid?
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid has a molecular weight of 285.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 61021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).