ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate

C13H27NO4S2 — CID 161307821

IUPACethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@H](C)CSC.CCOC(=O)[C@H](N)CSC
InChIInChI=1S/C7H14O2S.C6H13NO2S/c1-4-9-7(8)6(2)5-10-3;1-3-9-6(8)5(7)4-10-2/h6H,4-5H2,1-3H3;5H,3-4,7H2,1-2H3/t6-;5-/m11/s1
InChIKeyVIMKUVGMAFBIPL-KWNMGZQDSA-N
MW325.50 g/mol
LogP1.79
Rot. Bonds8

About ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate

ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate (PubChem CID 161307821) has the molecular formula C13H27NO4S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
PubChem CID161307821
Molecular FormulaC13H27NO4S2
Molecular Weight325.50 g/mol
Exact Mass325.14
IUPAC Nameethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate
SMILESCCOC(=O)[C@H](C)CSC.CCOC(=O)[C@H](N)CSC
InChIInChI=1S/C7H14O2S.C6H13NO2S/c1-4-9-7(8)6(2)5-10-3;1-3-9-6(8)5(7)4-10-2/h6H,4-5H2,1-3H3;5H,3-4,7H2,1-2H3/t6-;5-/m11/s1
InChIKeyVIMKUVGMAFBIPL-KWNMGZQDSA-N
XLogP1.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate (CID 161307821) is ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate is CCOC(=O)[C@H](C)CSC.CCOC(=O)[C@H](N)CSC.
What is the InChIKey of ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate?
The InChIKey is VIMKUVGMAFBIPL-KWNMGZQDSA-N. The full InChI is InChI=1S/C7H14O2S.C6H13NO2S/c1-4-9-7(8)6(2)5-10-3;1-3-9-6(8)5(7)4-10-2/h6H,4-5H2,1-3H3;5H,3-4,7H2,1-2H3/t6-;5-/m11/s1.
What are the key properties of ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate?
ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate has a molecular weight of 325.50 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-methylsulfanylpropanoate;ethyl (2S)-2-methyl-3-methylsulfanylpropanoate is sourced from PubChem (CID 161307821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).