2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid

C11H15NO2S — CID 82473470

IUPAC2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
SMILESCCSc1ccc(C(NC)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-3-15-9-6-4-8(5-7-9)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyQKSARMQXHHFFMY-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.14
Rot. Bonds5

About 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid

2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid (PubChem CID 82473470) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
PubChem CID82473470
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
SMILESCCSc1ccc(C(NC)C(=O)O)cc1
InChIInChI=1S/C11H15NO2S/c1-3-15-9-6-4-8(5-7-9)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14)
InChIKeyQKSARMQXHHFFMY-UHFFFAOYSA-N
XLogP2.14
TPSA49.33 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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(methylamino)-2-(4-propan-2-ylphenyl)acetic acid
CID 93280068
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
CID 116956055
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
1-(4-ethylsulfanylphenyl)-1-(methylamino)propan-2-ol
CID 116859470
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
3-amino-3-(4-ethylsulfanylphenyl)-N'-methylpropanehydrazide
CID 116849699

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid (CID 82473470) is 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid is CCSc1ccc(C(NC)C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid?
The InChIKey is QKSARMQXHHFFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-15-9-6-4-8(5-7-9)10(12-2)11(13)14/h4-7,10,12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid?
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid has a molecular weight of 225.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid is sourced from PubChem (CID 82473470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).