ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate

C12H26N2O4S — CID 115317613

IUPACethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C12H26N2O4S/c1-5-18-12(15)7-9-19(16,17)14(4)8-6-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3
InChIKeyFHYAHBQXIOVKOL-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.57
Rot. Bonds9

About ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate

ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate (PubChem CID 115317613) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate
PubChem CID115317613
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Nameethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C12H26N2O4S/c1-5-18-12(15)7-9-19(16,17)14(4)8-6-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3
InChIKeyFHYAHBQXIOVKOL-UHFFFAOYSA-N
XLogP0.57
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate (CID 115317613) is ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)N(C)CCC(N)C(C)C.
What is the InChIKey of ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate?
The InChIKey is FHYAHBQXIOVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-5-18-12(15)7-9-19(16,17)14(4)8-6-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3.
What are the key properties of ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate?
ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate has a molecular weight of 294.42 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-4-methylpentyl)-methylsulfamoyl]propanoate is sourced from PubChem (CID 115317613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).