3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid

C13H16N2O2S — CID 113416001

IUPAC3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
SMILESCSc1cccc(NC(C)C(C)C(=O)O)c1C#N
InChIInChI=1S/C13H16N2O2S/c1-8(13(16)17)9(2)15-11-5-4-6-12(18-3)10(11)7-14/h4-6,8-9,15H,1-3H3,(H,16,17)
InChIKeyKHCGCEMGJPKTSG-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.80
Rot. Bonds5

About 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid

3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid (PubChem CID 113416001) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
PubChem CID113416001
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
SMILESCSc1cccc(NC(C)C(C)C(=O)O)c1C#N
InChIInChI=1S/C13H16N2O2S/c1-8(13(16)17)9(2)15-11-5-4-6-12(18-3)10(11)7-14/h4-6,8-9,15H,1-3H3,(H,16,17)
InChIKeyKHCGCEMGJPKTSG-UHFFFAOYSA-N
XLogP2.80
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-[2-(2-cyano-3-methylsulfanylanilino)ethoxy]acetic acid
CID 113385439
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid
CID 114420219
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
2-[(2-methyloxolan-3-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385616

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid (CID 113416001) is 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid is CSc1cccc(NC(C)C(C)C(=O)O)c1C#N.
What is the InChIKey of 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid?
The InChIKey is KHCGCEMGJPKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(13(16)17)9(2)15-11-5-4-6-12(18-3)10(11)7-14/h4-6,8-9,15H,1-3H3,(H,16,17).
What are the key properties of 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid?
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 113416001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).