3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid

C15H20ClNO3S — CID 65261702

IUPAC3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)CSc1ccccc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-14(2,13(19)20)15(3,4)17-12(18)9-21-11-8-6-5-7-10(11)16/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGUWCHHFQROCPQM-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.44
Rot. Bonds6

About 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid

3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261702) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261702
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)CSc1ccccc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-14(2,13(19)20)15(3,4)17-12(18)9-21-11-8-6-5-7-10(11)16/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyGUWCHHFQROCPQM-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 115870141
N-(tert-butylcarbamoyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 5223865
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119607296
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423735
N-[3-(aminomethyl)pentan-3-yl]-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119570398
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170018
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-one
CID 66140142
N-(2-chlorophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498952
N-butan-2-yl-2-(2-chlorophenyl)sulfanylacetamide
CID 60624641
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydroxypropyl)acetamide
CID 66176005
2-(2-chlorophenyl)sulfanyl-N-cyanoacetamide
CID 79194235
N-[(2S)-1-aminopropan-2-yl]-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 120507413

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid (CID 65261702) is 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)CSc1ccccc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is GUWCHHFQROCPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-14(2,13(19)20)15(3,4)17-12(18)9-21-11-8-6-5-7-10(11)16/h5-8H,9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).