2-(3-methylanilino)-4-methylsulfanylbutanoic acid

C12H17NO2S — CID 60994771

IUPAC2-(3-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)13-11(12(14)15)6-7-16-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyILJVXRPSDGQRMN-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.61
Rot. Bonds6

About 2-(3-methylanilino)-4-methylsulfanylbutanoic acid

2-(3-methylanilino)-4-methylsulfanylbutanoic acid (PubChem CID 60994771) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(3-methylanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylanilino)-4-methylsulfanylbutanoic acid
PubChem CID60994771
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(3-methylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)13-11(12(14)15)6-7-16-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyILJVXRPSDGQRMN-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-(3-methylanilino)heptanoic acid
CID 54890661
2-(3-methylanilino)-4-methylsulfanylbutan-1-ol
CID 61048388
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(3-methylanilino)-4-methylsulfanylbutanoic acid (CID 60994771) is 2-(3-methylanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(3-methylanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(3-methylanilino)-4-methylsulfanylbutanoic acid is CSCCC(Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(3-methylanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is ILJVXRPSDGQRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-3-5-10(8-9)13-11(12(14)15)6-7-16-2/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methylanilino)-4-methylsulfanylbutanoic acid?
2-(3-methylanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 60994771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).