methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate

C9H17NO4S — CID 79673015

IUPACmethyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate
SMILESC=CCS(=O)(=O)N(CC)CCC(=O)OC
InChIInChI=1S/C9H17NO4S/c1-4-8-15(12,13)10(5-2)7-6-9(11)14-3/h4H,1,5-8H2,2-3H3
InChIKeyYYLPEQYQCKIYJB-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.39
Rot. Bonds7

About methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate

methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate (PubChem CID 79673015) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate
PubChem CID79673015
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate
SMILESC=CCS(=O)(=O)N(CC)CCC(=O)OC
InChIInChI=1S/C9H17NO4S/c1-4-8-15(12,13)10(5-2)7-6-9(11)14-3/h4H,1,5-8H2,2-3H3
InChIKeyYYLPEQYQCKIYJB-UHFFFAOYSA-N
XLogP0.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate (CID 79673015) is methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate is C=CCS(=O)(=O)N(CC)CCC(=O)OC.
What is the InChIKey of methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate?
The InChIKey is YYLPEQYQCKIYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-8-15(12,13)10(5-2)7-6-9(11)14-3/h4H,1,5-8H2,2-3H3.
What are the key properties of methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate?
methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate has a molecular weight of 235.30 g/mol, XLogP of 0.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(prop-2-enylsulfonyl)amino]propanoate is sourced from PubChem (CID 79673015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).