3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid

C13H17FN2O2S — CID 84750093

IUPAC3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C(N)=S)c1cccc(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-16(7-6-11(17)18)12(13(15)19)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3,(H2,15,19)(H,17,18)
InChIKeyHPNMDTGZQYITPI-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.95
Rot. Bonds7

About 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid

3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid (PubChem CID 84750093) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
PubChem CID84750093
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C(N)=S)c1cccc(F)c1
InChIInChI=1S/C13H17FN2O2S/c1-2-16(7-6-11(17)18)12(13(15)19)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3,(H2,15,19)(H,17,18)
InChIKeyHPNMDTGZQYITPI-UHFFFAOYSA-N
XLogP1.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(ethyl)amino]-2-(3-fluorophenyl)acetic acid
CID 84747268
2-[butyl(methyl)amino]-2-(3-fluorophenyl)ethanethioamide
CID 84749871
2-[butyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
CID 84749068
3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 84748312
3-[ethyl-[3-(3-fluorophenyl)butanoyl]amino]propanoic acid
CID 119190914
2-[benzyl(ethyl)amino]-2-(3-hydroxyphenyl)ethanethioamide
CID 84749245
4-amino-5-[1-(3-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890884
3-[1-[3-(difluoromethoxy)phenyl]ethyl-ethylamino]propanoic acid
CID 65062861
2-(ethylamino)-2-(3-fluorophenyl)acetamide
CID 60786563
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
CID 122037359
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid (CID 84750093) is 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C(N)=S)c1cccc(F)c1.
What is the InChIKey of 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid?
The InChIKey is HPNMDTGZQYITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-2-16(7-6-11(17)18)12(13(15)19)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3,(H2,15,19)(H,17,18).
What are the key properties of 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid?
3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-fluorophenyl)-2-sulfanylideneethyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84750093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).