[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate

C12H23NO6S — CID 139705713

IUPAC[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate
SMILESC=CCNC(=O)C[C@@H](COS(C)(=O)=O)OCCOCC
InChIInChI=1S/C12H23NO6S/c1-4-6-13-12(14)9-11(10-19-20(3,15)16)18-8-7-17-5-2/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1
InChIKeyVOSKWZLSEDEUBT-NSHDSACASA-N
MW309.38 g/mol
LogP0.08
Rot. Bonds12

About [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate

[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate (PubChem CID 139705713) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate
PubChem CID139705713
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate
SMILESC=CCNC(=O)C[C@@H](COS(C)(=O)=O)OCCOCC
InChIInChI=1S/C12H23NO6S/c1-4-6-13-12(14)9-11(10-19-20(3,15)16)18-8-7-17-5-2/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1
InChIKeyVOSKWZLSEDEUBT-NSHDSACASA-N
XLogP0.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-prop-2-enylbutanamide
CID 112728026
2-[butan-2-yl(methylsulfonyl)amino]-N-prop-2-enylacetamide
CID 113148629
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
2-propan-2-yloxy-N-prop-2-enylacetamide
CID 112686662
8-ethoxyoctyl methanesulfonate
CID 139711328
2-butoxyethyl methanesulfonate;2-prop-2-enoxyethanol;2-prop-2-enoxyethyl methanesulfonate
CID 159515193
3-[4-(4-ethoxybutanoylamino)phenoxy]propyl methanesulfonate
CID 139895589
2-(2-ethoxyethoxy)-N-methylbutan-1-amine
CID 62444508
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-prop-2-enylpent-4-enyl methanesulfonate
CID 11117171
2-methyl-N-prop-2-enylbutanamide
CID 20811204
3-cyano-N-ethyl-3-(prop-2-enylamino)propanamide
CID 66427820

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate?
The IUPAC name of [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate (CID 139705713) is [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate is C=CCNC(=O)C[C@@H](COS(C)(=O)=O)OCCOCC.
What is the InChIKey of [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate?
The InChIKey is VOSKWZLSEDEUBT-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO6S/c1-4-6-13-12(14)9-11(10-19-20(3,15)16)18-8-7-17-5-2/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1.
What are the key properties of [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate?
[(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate has a molecular weight of 309.38 g/mol, XLogP of 0.08, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-ethoxyethoxy)-4-oxo-4-(prop-2-enylamino)butyl] methanesulfonate is sourced from PubChem (CID 139705713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).