ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate

C13H19NO2S — CID 125496564

IUPACethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CNCc1ccccc1)SC
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-2)10-14-9-11-7-5-4-6-8-11/h4-8,12,14H,3,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDSTAFOLCXPUOQK-LBPRGKRZSA-N
MW253.37 g/mol
LogP2.07
Rot. Bonds7

About ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate

ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate (PubChem CID 125496564) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
PubChem CID125496564
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
SMILESCCOC(=O)[C@H](CNCc1ccccc1)SC
InChIInChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-2)10-14-9-11-7-5-4-6-8-11/h4-8,12,14H,3,9-10H2,1-2H3/t12-/m0/s1
InChIKeyDSTAFOLCXPUOQK-LBPRGKRZSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl N-[(benzylamino)methylsulfanyl]carbamate
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CID 10936300
benzene;ethyl N-benzylcarbamate
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1-(benzylamino)propan-2-yl propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate?
The IUPAC name of ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate (CID 125496564) is ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate?
The canonical SMILES for ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate is CCOC(=O)[C@H](CNCc1ccccc1)SC.
What is the InChIKey of ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate?
The InChIKey is DSTAFOLCXPUOQK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-16-13(15)12(17-2)10-14-9-11-7-5-4-6-8-11/h4-8,12,14H,3,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate?
ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate has a molecular weight of 253.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate is sourced from PubChem (CID 125496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).