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

C13H18N2O3S — CID 43385226

IUPAC2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-15(7-10-5-3-2-4-6-10)12(16)9-19-8-11(14)13(17)18/h2-6,11H,7-9,14H2,1H3,(H,17,18)
InChIKeyNQWHZLDMIVBIFH-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.79
Rot. Bonds7

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

2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385226) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385226
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(Cc1ccccc1)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H18N2O3S/c1-15(7-10-5-3-2-4-6-10)12(16)9-19-8-11(14)13(17)18/h2-6,11H,7-9,14H2,1H3,(H,17,18)
InChIKeyNQWHZLDMIVBIFH-UHFFFAOYSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
N-benzyl-N-methyl-2-(3-oxobutylsulfanyl)acetamide
CID 83970924
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
CID 166748454
N-benzyl-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
CID 43392395
(2S)-2-amino-3-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031307
(2R)-2-amino-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141256
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]-N-methylacetamide
CID 112768933

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385226) is 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid is CN(Cc1ccccc1)C(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NQWHZLDMIVBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-15(7-10-5-3-2-4-6-10)12(16)9-19-8-11(14)13(17)18/h2-6,11H,7-9,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 282.37 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).