2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

C14H19NO3S — CID 79792554

IUPAC2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(CSC)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-14(2,13(17)18)15-12(16)11-7-5-10(6-8-11)9-19-3/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFFGIQQLQIBIXHS-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.53
Rot. Bonds6

About 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid

2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (PubChem CID 79792554) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
PubChem CID79792554
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(CSC)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-4-14(2,13(17)18)15-12(16)11-7-5-10(6-8-11)9-19-3/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyFFGIQQLQIBIXHS-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550
2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
CID 120518474
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
N-benzyl-4-(methylsulfanylmethyl)benzamide
CID 2542193
2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]-2-methylbutanoic acid
CID 119199013
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
CID 108807858
N-tert-butyl-3-[[4-(methylsulfanylmethyl)benzoyl]amino]benzamide
CID 87006555
2-methyl-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 114819103
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 79246122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid (CID 79792554) is 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccc(CSC)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
The InChIKey is FFGIQQLQIBIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-14(2,13(17)18)15-12(16)11-7-5-10(6-8-11)9-19-3/h5-8H,4,9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid?
2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 79792554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).