2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid

C13H16FNO3S — CID 43469420

IUPAC2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
SMILESCCC(NC(=O)CCSc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyICAVDKKMENYJDJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.29
Rot. Bonds7

About 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid

2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid (PubChem CID 43469420) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
PubChem CID43469420
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
SMILESCCC(NC(=O)CCSc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyICAVDKKMENYJDJ-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
3-(2-fluorophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 93041484
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-methylbutanoate
CID 43408320
3-(2-fluorophenyl)sulfanyl-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 110935609
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
N-(4-ethylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26721934
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid
CID 43387751

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid (CID 43469420) is 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid is CCC(NC(=O)CCSc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid?
The InChIKey is ICAVDKKMENYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-10(13(17)18)15-12(16)7-8-19-11-6-4-3-5-9(11)14/h3-6,10H,2,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid?
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid has a molecular weight of 285.34 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 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid is sourced from PubChem (CID 43469420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).