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

C7H15NO2S — CID 18474590

IUPACmethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(C)(N)CCSC
InChIInChI=1S/C7H15NO2S/c1-7(8,4-5-11-3)6(9)10-2/h4-5,8H2,1-3H3
InChIKeyQTXVNWHVPXWBHP-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.63
Rot. Bonds4

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

methyl 2-amino-2-methyl-4-methylsulfanylbutanoate (PubChem CID 18474590) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
PubChem CID18474590
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Namemethyl 2-amino-2-methyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(C)(N)CCSC
InChIInChI=1S/C7H15NO2S/c1-7(8,4-5-11-3)6(9)10-2/h4-5,8H2,1-3H3
InChIKeyQTXVNWHVPXWBHP-UHFFFAOYSA-N
XLogP0.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-methylsulfanylbutanoate (CID 18474590) is methyl 2-amino-2-methyl-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-methylsulfanylbutanoate is COC(=O)C(C)(N)CCSC.
What is the InChIKey of methyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
The InChIKey is QTXVNWHVPXWBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-7(8,4-5-11-3)6(9)10-2/h4-5,8H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-4-methylsulfanylbutanoate?
methyl 2-amino-2-methyl-4-methylsulfanylbutanoate has a molecular weight of 177.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 18474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).