3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid

C14H16FNO3S — CID 81362814

IUPAC3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H16FNO3S/c15-10-3-5-11(6-4-10)20-8-13(17)16-12(7-14(18)19)9-1-2-9/h3-6,9,12H,1-2,7-8H2,(H,16,17)(H,18,19)
InChIKeyAECJLSVROQYUFC-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.29
Rot. Bonds7

About 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid

3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 81362814) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID81362814
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CSc1ccc(F)cc1)C1CC1
InChIInChI=1S/C14H16FNO3S/c15-10-3-5-11(6-4-10)20-8-13(17)16-12(7-14(18)19)9-1-2-9/h3-6,9,12H,1-2,7-8H2,(H,16,17)(H,18,19)
InChIKeyAECJLSVROQYUFC-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
N-(2-cyclohexyl-2-hydroxyethyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 71782115
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylpropanoic acid
CID 81368494
N-(1-cyclopropylethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47477183
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 64814124
N-[cyclopropyl(phenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 18131654
2-(4-fluorophenyl)sulfanyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 6928663
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
[(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937161

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid (CID 81362814) is 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CSc1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is AECJLSVROQYUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-10-3-5-11(6-4-10)20-8-13(17)16-12(7-14(18)19)9-1-2-9/h3-6,9,12H,1-2,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 81362814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).