methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate

C11H21NO2S — CID 106427471

IUPACmethyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
SMILESC=CCSCCNCC(C)(C)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-5-7-15-8-6-12-9-11(2,3)10(13)14-4/h5,12H,1,6-9H2,2-4H3
InChIKeyRDQWXSOYLWQUGQ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.69
Rot. Bonds8

About methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate

methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate (PubChem CID 106427471) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
PubChem CID106427471
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
SMILESC=CCSCCNCC(C)(C)C(=O)OC
InChIInChI=1S/C11H21NO2S/c1-5-7-15-8-6-12-9-11(2,3)10(13)14-4/h5,12H,1,6-9H2,2-4H3
InChIKeyRDQWXSOYLWQUGQ-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3-(prop-2-enylamino)propanoate
CID 13049576
methyl 2,2-dimethyl-3-(3-methylsulfanylpropylamino)propanoate
CID 79623355
methyl 3-(2-methoxyethylamino)-2,2-dimethylpropanoate
CID 79629121
2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430622
3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106427665
2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
1-(2-methoxyethoxy)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427994
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
2-(2-prop-2-enylsulfanylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 106428073
(Z)-3-methyl-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106429888
methyl 3-[2-(2-ethoxy-2-oxoethoxy)ethylamino]-2,2-dimethylpropanoate
CID 114283912
2-(2-prop-2-enylsulfanylethylamino)-N-propylacetamide
CID 106427805

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate (CID 106427471) is methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate is C=CCSCCNCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate?
The InChIKey is RDQWXSOYLWQUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-5-7-15-8-6-12-9-11(2,3)10(13)14-4/h5,12H,1,6-9H2,2-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate?
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate has a molecular weight of 231.36 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate is sourced from PubChem (CID 106427471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).