ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate

C8H17NO2S — CID 21198376

IUPACethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSC
InChIInChI=1S/C8H17NO2S/c1-4-11-7(10)8(2,9)5-6-12-3/h4-6,9H2,1-3H3
InChIKeyHAPBIWXSXOFUAN-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.02
Rot. Bonds5

About ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate

ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate (PubChem CID 21198376) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
PubChem CID21198376
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Nameethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(C)(N)CCSC
InChIInChI=1S/C8H17NO2S/c1-4-11-7(10)8(2,9)5-6-12-3/h4-6,9H2,1-3H3
InChIKeyHAPBIWXSXOFUAN-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate (CID 21198376) is ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate is CCOC(=O)C(C)(N)CCSC.
What is the InChIKey of ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The InChIKey is HAPBIWXSXOFUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-4-11-7(10)8(2,9)5-6-12-3/h4-6,9H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
ethyl 2-amino-2-methyl-4-methylsulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 1.02, 5 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-4-methylsulfanylbutanoate is sourced from PubChem (CID 21198376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).