2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H21NO3S — CID 105353546

IUPAC2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)14(15(18)19)20-10-13(17)16(3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,18,19)
InChIKeyKDBZKBDIQDANND-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353546) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353546
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)14(15(18)19)20-10-13(17)16(3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,18,19)
InChIKeyKDBZKBDIQDANND-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 105354282
2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353729
(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-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
N-benzyl-N-methylpentanamide
CID 4629611
5-[benzyl(methyl)amino]-4-methyl-5-oxopentanoic acid
CID 112516106
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353546) is 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)N(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is KDBZKBDIQDANND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)14(15(18)19)20-10-13(17)16(3)9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.49, 7 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-3-methylbutanoic acid is sourced from PubChem (CID 105353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).