4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid

C13H19NO2S — CID 63034836

IUPAC4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
SMILESCNC(CCSc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9-4-5-12(10(2)8-9)17-7-6-11(14-3)13(15)16/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyUEOQTCNIDRQSRD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.46
Rot. Bonds6

About 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid

4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid (PubChem CID 63034836) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
PubChem CID63034836
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
SMILESCNC(CCSc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-9-4-5-12(10(2)8-9)17-7-6-11(14-3)13(15)16/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyUEOQTCNIDRQSRD-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
2-(cyclopropylamino)-4-(2,4-dimethylphenyl)sulfanylbutanamide
CID 63034668
2-(methylamino)-4-(2-methylphenyl)sulfanylbutanamide
CID 63035751
2-(methylamino)-4-(4-methylphenyl)sulfanylbutanamide
CID 63034830
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
6-(2,4-dimethylphenyl)sulfanyl-N-methylhexan-2-amine
CID 64620891
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
3-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64807421

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid (CID 63034836) is 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid is CNC(CCSc1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid?
The InChIKey is UEOQTCNIDRQSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-4-5-12(10(2)8-9)17-7-6-11(14-3)13(15)16/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid?
4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 63034836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).