4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid

C13H17NO3S — CID 82182530

IUPAC4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccccc1NC(=O)CSCCCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-10-5-2-3-6-11(10)14-12(15)9-18-8-4-7-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNRONBOKMOMCBY-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid

4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 82182530) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID82182530
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESCc1ccccc1NC(=O)CSCCCC(=O)O
InChIInChI=1S/C13H17NO3S/c1-10-5-2-3-6-11(10)14-12(15)9-18-8-4-7-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGNRONBOKMOMCBY-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.53
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

3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
2-[2-(diethylamino)ethylsulfanyl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 138396792
2-[2-[(2-butylsulfanylacetyl)amino]phenyl]acetic acid
CID 62535151
3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24710815
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
3-[2-(2-cyanoanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237268
5-[4-[2-(2-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 18521567
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
5-[2-(2-methylphenyl)hydrazinyl]-5-oxopentanoic acid
CID 143636420

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 82182530) is 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid is Cc1ccccc1NC(=O)CSCCCC(=O)O.
What is the InChIKey of 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is GNRONBOKMOMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-5-2-3-6-11(10)14-12(15)9-18-8-4-7-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid?
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 82182530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).