ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate

C8H17NO2S — CID 152682825

IUPACethyl 2-amino-2-methyl-3-methylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)C(C)SC
InChIInChI=1S/C8H17NO2S/c1-5-11-7(10)8(3,9)6(2)12-4/h6H,5,9H2,1-4H3
InChIKeyZNXMMPQSVJYOHM-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.02
Rot. Bonds4

About ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate

ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate (PubChem CID 152682825) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-3-methylsulfanylbutanoate
PubChem CID152682825
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethyl 2-amino-2-methyl-3-methylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)C(C)SC
InChIInChI=1S/C8H17NO2S/c1-5-11-7(10)8(3,9)6(2)12-4/h6H,5,9H2,1-4H3
InChIKeyZNXMMPQSVJYOHM-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-aminothiolane-3-carboxylate
CID 15524433
(2S)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate
CID 25202331
propyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 13783241
Propan-2-yl 2-amino-2-(difluoromethyl)-4-methylsulfanylbutanoate
CID 20254490
Methionine, butyl ester
CID 6426963
Methionine propyl ester
CID 10313478
(2R)-2-azaniumyl-2-methyl-4-methylsulfanylbutanoate
CID 40152773
2-Methylpropyl 2-amino-4-methylsulfanylbutanoate
CID 10330594
3-Methylbutyl 2-amino-4-methylsulfanylbutanoate
CID 10353386
2-methylpropyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 13743563
butyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 13783306
Methyl 2-amino-2-methyl-4-methylsulfanylbutanoate
CID 18474590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate (CID 152682825) is ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate is CCOC(=O)C(C)(N)C(C)SC.
What is the InChIKey of ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate?
The InChIKey is ZNXMMPQSVJYOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5-11-7(10)8(3,9)6(2)12-4/h6H,5,9H2,1-4H3.
What are the key properties of ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate?
ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-3-methylsulfanylbutanoate is sourced from PubChem (CID 152682825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).