3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid

C12H15NO3S — CID 116924218

IUPAC3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCCSc1ccc(C(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-3-17-9-6-4-8(5-7-9)11(14)10(13-2)12(15)16/h4-7,10,13H,3H2,1-2H3,(H,15,16)
InChIKeyNSJQRSGJWFMDHB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.65
Rot. Bonds6

About 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid

3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924218) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924218
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCCSc1ccc(C(=O)C(NC)C(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-3-17-9-6-4-8(5-7-9)11(14)10(13-2)12(15)16/h4-7,10,13H,3H2,1-2H3,(H,15,16)
InChIKeyNSJQRSGJWFMDHB-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
4-(4-ethylsulfanylphenyl)-4-(methylamino)butan-2-one
CID 116956055
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
1-(4-ethylsulfanylphenyl)-2,2,3,3-tetrafluoropropan-1-one
CID 138756099
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
2-bromo-1-(4-ethylsulfanylphenyl)ethanone
CID 12862101
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924218) is 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid is CCSc1ccc(C(=O)C(NC)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is NSJQRSGJWFMDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-17-9-6-4-8(5-7-9)11(14)10(13-2)12(15)16/h4-7,10,13H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).