2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride

C10H14ClNO2S — CID 47002525

IUPAC2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride
SMILESCSc1ccc(CC(N)C(=O)O)cc1.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H
InChIKeyZCGLTWKZDVWGGK-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.78
Rot. Bonds4

About 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride

2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride (PubChem CID 47002525) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride
PubChem CID47002525
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride
SMILESCSc1ccc(CC(N)C(=O)O)cc1.Cl
InChIInChI=1S/C10H13NO2S.ClH/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H
InChIKeyZCGLTWKZDVWGGK-UHFFFAOYSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride (CID 47002525) is 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride is CSc1ccc(CC(N)C(=O)O)cc1.Cl.
What is the InChIKey of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride?
The InChIKey is ZCGLTWKZDVWGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.ClH/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H.
What are the key properties of 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride?
2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride has a molecular weight of 247.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylsulfanylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 47002525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).