3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid

C15H23NO2S — CID 84751593

IUPAC3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
SMILESCCC(Cc1ccc(SC)cc1)N(C)CCC(=O)O
InChIInChI=1S/C15H23NO2S/c1-4-13(16(2)10-9-15(17)18)11-12-5-7-14(19-3)8-6-12/h5-8,13H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyRIMHUGJXWYMZDY-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.14
Rot. Bonds8

About 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid

3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid (PubChem CID 84751593) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
PubChem CID84751593
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid
SMILESCCC(Cc1ccc(SC)cc1)N(C)CCC(=O)O
InChIInChI=1S/C15H23NO2S/c1-4-13(16(2)10-9-15(17)18)11-12-5-7-14(19-3)8-6-12/h5-8,13H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyRIMHUGJXWYMZDY-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Diethylamino)-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 64528960
3-[Cyclopropyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]propanoic acid
CID 65054785
3-[Propan-2-yl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]propanoic acid
CID 65057015
3-[Ethyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]butanoic acid
CID 65060556
3-[Ethyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]-2-methylpropanoic acid
CID 65060915
3-[Ethyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]propanoic acid
CID 65062763
3-[Methyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]propanoic acid
CID 65063062
2-Methyl-3-[methyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]amino]propanoic acid
CID 65067245
2-[1-(4-Methylsulfanylphenyl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266574
2-[4-[1-(3-Fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
CID 114834816
2-[4-[1-(2-Fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
CID 114834817
2-[4-[1-(4-Fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
CID 114834818

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid (CID 84751593) is 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid is CCC(Cc1ccc(SC)cc1)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid?
The InChIKey is RIMHUGJXWYMZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-13(16(2)10-9-15(17)18)11-12-5-7-14(19-3)8-6-12/h5-8,13H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid?
3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(4-methylsulfanylphenyl)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 84751593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).