3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H15NO3S — CID 24694471

IUPAC3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccccc1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H15NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRSRCOPQTANMOMY-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 24694471) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID24694471
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccccc1NC(=O)CSCCC(=O)O
InChIInChI=1S/C12H15NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyRSRCOPQTANMOMY-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
2-[2-(diethylamino)ethylsulfanyl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 138396792
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]sulfanylpropanoic acid
CID 43237288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 24694471) is 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1ccccc1NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is RSRCOPQTANMOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-2-3-5-10(9)13-11(14)8-17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24694471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).