ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride

C6H14ClNO2S — CID 87974217

IUPACethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CS)NC.Cl
InChIInChI=1S/C6H13NO2S.ClH/c1-3-9-6(8)5(4-10)7-2;/h5,7,10H,3-4H2,1-2H3;1H/t5-;/m1./s1
InChIKeyLILDJNVVXIRWPV-NUBCRITNSA-N
MW199.70 g/mol
LogP0.49
Rot. Bonds4

About ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride

ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride (PubChem CID 87974217) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
PubChem CID87974217
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC Nameethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CS)NC.Cl
InChIInChI=1S/C6H13NO2S.ClH/c1-3-9-6(8)5(4-10)7-2;/h5,7,10H,3-4H2,1-2H3;1H/t5-;/m1./s1
InChIKeyLILDJNVVXIRWPV-NUBCRITNSA-N
XLogP0.49
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
CID 87068792
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084
ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
cyclohexyl (2R)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87223141
ethyl 3-(1-ethoxypropan-2-yloxy)-2-(methylamino)propanoate
CID 103489818
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride (CID 87974217) is ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride is CCOC(=O)[C@@H](CS)NC.Cl.
What is the InChIKey of ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride?
The InChIKey is LILDJNVVXIRWPV-NUBCRITNSA-N. The full InChI is InChI=1S/C6H13NO2S.ClH/c1-3-9-6(8)5(4-10)7-2;/h5,7,10H,3-4H2,1-2H3;1H/t5-;/m1./s1.
What are the key properties of ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride?
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride has a molecular weight of 199.70 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride is sourced from PubChem (CID 87974217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).