2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid

C16H24N2O2S — CID 72917030

IUPAC2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C)CCN2CCCC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(11-12-18-9-3-4-10-18)15(16(19)20)13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyJTVZCISHRIOUMY-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.56
Rot. Bonds7

About 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid

2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 72917030) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID72917030
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N(C)CCN2CCCC2)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(11-12-18-9-3-4-10-18)15(16(19)20)13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyJTVZCISHRIOUMY-UHFFFAOYSA-N
XLogP2.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82074348
(2S)-2-(4-methoxy-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
CID 97200558
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1-phenylbutan-1-one
CID 63207872
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292
(2S)-2-(2,6-dimethylphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97203147
(2R)-2-(3-ethoxyphenyl)-2-[methyl(2-morpholin-4-ylethyl)amino]acetic acid
CID 97207749
(2S)-2-amino-N-methyl-2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 104897872
N-[4-(4-methylsulfanylanilino)phenyl]-2-piperidin-1-ylacetamide
CID 169412134
1-(4-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]propan-1-one
CID 63207733

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid (CID 72917030) is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(C(=O)O)N(C)CCN2CCCC2)cc1.
What is the InChIKey of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is JTVZCISHRIOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(11-12-18-9-3-4-10-18)15(16(19)20)13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid?
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 308.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 72917030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).