2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride

C12H18ClNO2S — CID 126459934

IUPAC2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
SMILESCc1ccc(C)c(CSCC(N)C(=O)O)c1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-8-3-4-9(2)10(5-8)6-16-7-11(13)12(14)15;/h3-5,11H,6-7,13H2,1-2H3,(H,14,15);1H
InChIKeyWFRQYFOSDBUTNK-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.37
Rot. Bonds5

About 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride

2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride (PubChem CID 126459934) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
PubChem CID126459934
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
SMILESCc1ccc(C)c(CSCC(N)C(=O)O)c1.Cl
InChIInChI=1S/C12H17NO2S.ClH/c1-8-3-4-9(2)10(5-8)6-16-7-11(13)12(14)15;/h3-5,11H,6-7,13H2,1-2H3,(H,14,15);1H
InChIKeyWFRQYFOSDBUTNK-UHFFFAOYSA-N
XLogP2.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223800
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160172
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
2-amino-3-[(2-bromophenyl)methylsulfanyl]propanoic acid
CID 24698640
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
1-(2,5-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 64634409
3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride (CID 126459934) is 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride is Cc1ccc(C)c(CSCC(N)C(=O)O)c1.Cl.
What is the InChIKey of 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride?
The InChIKey is WFRQYFOSDBUTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.ClH/c1-8-3-4-9(2)10(5-8)6-16-7-11(13)12(14)15;/h3-5,11H,6-7,13H2,1-2H3,(H,14,15);1H.
What are the key properties of 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride?
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride has a molecular weight of 275.80 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 126459934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).