3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid

C13H19NO2S — CID 82318912

IUPAC3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cccc(SC)c1
InChIInChI=1S/C13H19NO2S/c1-4-14(9-10(2)13(15)16)11-6-5-7-12(8-11)17-3/h5-8,10H,4,9H2,1-3H3,(H,15,16)
InChIKeyDOKPNHBZFFHLGF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.96
Rot. Bonds6

About 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid

3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid (PubChem CID 82318912) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
PubChem CID82318912
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cccc(SC)c1
InChIInChI=1S/C13H19NO2S/c1-4-14(9-10(2)13(15)16)11-6-5-7-12(8-11)17-3/h5-8,10H,4,9H2,1-3H3,(H,15,16)
InChIKeyDOKPNHBZFFHLGF-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
CID 82321053
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-(N-ethylanilino)-2-methyl-1-phenylpropan-1-one
CID 62611635
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-(3-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318197
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736755
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid (CID 82318912) is 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1cccc(SC)c1.
What is the InChIKey of 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid?
The InChIKey is DOKPNHBZFFHLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-14(9-10(2)13(15)16)11-6-5-7-12(8-11)17-3/h5-8,10H,4,9H2,1-3H3,(H,15,16).
What are the key properties of 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid?
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).