2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid

C11H15NO2S — CID 117034707

IUPAC2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
SMILESCCc1ccc(SCC(N)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-2-8-3-5-9(6-4-8)15-7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
InChIKeyCFVOKJXPBMTOHL-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid

2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid (PubChem CID 117034707) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
PubChem CID117034707
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
SMILESCCc1ccc(SCC(N)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-2-8-3-5-9(6-4-8)15-7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)
InChIKeyCFVOKJXPBMTOHL-UHFFFAOYSA-N
XLogP1.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
CID 115240702
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
2-amino-3-(4-bromophenyl)propanoic acid;2-amino-3-(4-ethylphenyl)propanoic acid;ethane
CID 145152380
1-(2,2-dimethoxyethylsulfanyl)-4-ethylbenzene
CID 67157111
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
1-(4-ethylphenyl)-3-phenylsulfanylpropan-2-ol
CID 65141825
3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
CID 116946846
(2R)-2-amino-3-[(4-propylphenyl)methylsulfanyl]propanoic acid
CID 15453666

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid (CID 117034707) is 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid is CCc1ccc(SCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid?
The InChIKey is CFVOKJXPBMTOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-8-3-5-9(6-4-8)15-7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid?
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).