2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid

C14H21NO2S — CID 65067889

IUPAC2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-13(14(16)17)15(3)10(2)11-6-8-12(18-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,17)
InChIKeyGIBMRWOMWRHZQQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.26
Rot. Bonds6

About 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid

2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid (PubChem CID 65067889) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
PubChem CID65067889
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(C)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-13(14(16)17)15(3)10(2)11-6-8-12(18-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,17)
InChIKeyGIBMRWOMWRHZQQ-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-bromophenyl)ethyl-methylamino]butanoic acid
CID 65067636
2-[methyl(1-phenylpropyl)amino]butanoic acid
CID 65067637
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
2-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoic acid
CID 112661600
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
4-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]pentanoic acid
CID 70068790
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid (CID 65067889) is 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(C)c1ccc(SC)cc1.
What is the InChIKey of 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid?
The InChIKey is GIBMRWOMWRHZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-13(14(16)17)15(3)10(2)11-6-8-12(18-4)9-7-11/h6-10,13H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid?
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid is sourced from PubChem (CID 65067889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).