benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate

C13H19NO2S — CID 59917292

IUPACbenzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C13H19NO2S/c1-14(2)12(10-17-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXBWYBIIESKTMMH-LBPRGKRZSA-N
MW253.37 g/mol
LogP2.02
Rot. Bonds6

About benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate

benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate (PubChem CID 59917292) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
PubChem CID59917292
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namebenzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C13H19NO2S/c1-14(2)12(10-17-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyXBWYBIIESKTMMH-LBPRGKRZSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
CID 67989747
benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
CID 106484387
benzyl 2-methylsulfanylacetate
CID 89146896
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 19888342
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
CID 174906307
CID 174906307

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate?
The IUPAC name of benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate (CID 59917292) is benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate.
What is the SMILES notation for benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate?
The canonical SMILES for benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate is CSC[C@@H](C(=O)OCc1ccccc1)N(C)C.
What is the InChIKey of benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate?
The InChIKey is XBWYBIIESKTMMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14(2)12(10-17-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate?
benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate has a molecular weight of 253.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate is sourced from PubChem (CID 59917292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).