3-amino-4-(4-methylsulfanylphenyl)butanoic acid

C11H15NO2S — CID 82473469

IUPAC3-amino-4-(4-methylsulfanylphenyl)butanoic acid
SMILESCSc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-15-10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)
InChIKeyOLGINXNRZRAXFC-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.75
Rot. Bonds5

About 3-amino-4-(4-methylsulfanylphenyl)butanoic acid

3-amino-4-(4-methylsulfanylphenyl)butanoic acid (PubChem CID 82473469) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-amino-4-(4-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methylsulfanylphenyl)butanoic acid
PubChem CID82473469
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-amino-4-(4-methylsulfanylphenyl)butanoic acid
SMILESCSc1ccc(CC(N)CC(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-15-10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)
InChIKeyOLGINXNRZRAXFC-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

4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
3-amino-4-[1-(4-methylsulfanylphenyl)ethylamino]-4-oxobutanoic acid
CID 64894329

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(4-methylsulfanylphenyl)butanoic acid (CID 82473469) is 3-amino-4-(4-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(4-methylsulfanylphenyl)butanoic acid is CSc1ccc(CC(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-(4-methylsulfanylphenyl)butanoic acid?
The InChIKey is OLGINXNRZRAXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-15-10-4-2-8(3-5-10)6-9(12)7-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-4-(4-methylsulfanylphenyl)butanoic acid?
3-amino-4-(4-methylsulfanylphenyl)butanoic 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 3-amino-4-(4-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 82473469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).