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

C12H14FNO3S — CID 43240732

IUPAC3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-8(6-12(16)17)14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyZEVIVTFXBUHBOP-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.90
Rot. Bonds6

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

3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43240732) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43240732
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-8(6-12(16)17)14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyZEVIVTFXBUHBOP-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
3-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43240764
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 81362814
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
2-(4-aminophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43299114
N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-propylpropanamide
CID 8733653
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
[(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937161

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid (CID 43240732) is 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is ZEVIVTFXBUHBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8(6-12(16)17)14-11(15)7-18-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43240732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).