2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H19NO3S — CID 81230408

IUPAC2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,13(17)18)19-10-12(16)15(3)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKeyNGBJOCUETNCCMX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.24
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81230408) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81230408
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-14(2,13(17)18)19-10-12(16)15(3)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,18)
InChIKeyNGBJOCUETNCCMX-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
3-amino-N-benzyl-N,3-dimethylbutanamide
CID 64684536
2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933
[2-[benzyl(methyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060647

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81230408) is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CN(Cc1ccccc1)C(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is NGBJOCUETNCCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,13(17)18)19-10-12(16)15(3)9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81230408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).