ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate

C8H17NO2S — CID 54331404

IUPACethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC
InChIInChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySYPNPYNMYGRWHN-ZETCQYMHSA-N
MW191.30 g/mol
LogP0.89
Rot. Bonds6

About ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate

ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate (PubChem CID 54331404) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
PubChem CID54331404
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC
InChIInChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySYPNPYNMYGRWHN-ZETCQYMHSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate (CID 54331404) is ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC.
What is the InChIKey of ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
The InChIKey is SYPNPYNMYGRWHN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7,9H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate?
ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 54331404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).