2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid

C15H21NO3S — CID 79792319

IUPAC2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-15(4,14(18)19)16-13(17)9-20-12-8-10(2)6-7-11(12)3/h6-8H,5,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUGOPWGCUCAHJEH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.77
Rot. Bonds6

About 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid

2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (PubChem CID 79792319) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
PubChem CID79792319
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-5-15(4,14(18)19)16-13(17)9-20-12-8-10(2)6-7-11(12)3/h6-8H,5,9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUGOPWGCUCAHJEH-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109465
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
5-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63464597
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
2-(2-amino-5-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79142290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (CID 79792319) is 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CSc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The InChIKey is UGOPWGCUCAHJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-15(4,14(18)19)16-13(17)9-20-12-8-10(2)6-7-11(12)3/h6-8H,5,9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).