3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid

C11H15NO2S — CID 117324132

IUPAC3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-5-8(15-2)3-4-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyKYZRPCRIWUECIZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.19
Rot. Bonds4

About 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid

3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117324132) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
PubChem CID117324132
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C11H15NO2S/c1-7-5-8(15-2)3-4-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyKYZRPCRIWUECIZ-UHFFFAOYSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 117355526
2-amino-2-(2-methyl-4-methylsulfanylphenyl)acetic acid
CID 117302066
3-amino-3-(2,6-dimethyl-3-pyridinyl)propanoic acid
CID 55296014
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
3-(2-methyl-4-methylsulfanylphenyl)butan-1-amine
CID 117299558
3-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130043623
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
(3R)-3-amino-3-(4-amino-2-fluorophenyl)propanoic acid
CID 130625917
(3S)-3-amino-3-(4,5-dimethylfuran-2-yl)propanoic acid
CID 130699855
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid (CID 117324132) is 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(N)CC(=O)O)c(C)c1.
What is the InChIKey of 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is KYZRPCRIWUECIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-5-8(15-2)3-4-9(7)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid?
3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).