3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid

C15H18FNO5S2 — CID 119169710

IUPAC3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CSC1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO5S2/c16-11-3-1-10(2-4-11)13(7-15(19)20)17-14(18)8-23-12-5-6-24(21,22)9-12/h1-4,12-13H,5-9H2,(H,17,18)(H,19,20)
InChIKeyCRAVDQMUVNBQIA-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.38
Rot. Bonds7

About 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 119169710) has the molecular formula C15H18FNO5S2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID119169710
Molecular FormulaC15H18FNO5S2
Molecular Weight375.44 g/mol
Exact Mass375.06
IUPAC Name3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CSC1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO5S2/c16-11-3-1-10(2-4-11)13(7-15(19)20)17-14(18)8-23-12-5-6-24(21,22)9-12/h1-4,12-13H,5-9H2,(H,17,18)(H,19,20)
InChIKeyCRAVDQMUVNBQIA-UHFFFAOYSA-N
XLogP1.38
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996
3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
N-[(R)-cyclopentyl(phenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 52513872
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 78812999
3-(4-fluorophenyl)-3-[[2-(oxan-4-yl)acetyl]amino]propanoic acid
CID 119169606
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
(3R)-3-(4-fluorophenyl)-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124704080
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9207349
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52835383
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 119169710) is 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)CSC1CCS(=O)(=O)C1)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CRAVDQMUVNBQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5S2/c16-11-3-1-10(2-4-11)13(7-15(19)20)17-14(18)8-23-12-5-6-24(21,22)9-12/h1-4,12-13H,5-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 375.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 119169710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).