methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate

C10H17N3O4S — CID 62062662

IUPACmethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C10H17N3O4S/c1-8-11-9(7-12(8)2)18(15,16)13(3)6-5-10(14)17-4/h7H,5-6H2,1-4H3
InChIKeyYOZDVZJQZSOEEO-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.09
Rot. Bonds5

About methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate

methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate (PubChem CID 62062662) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate
PubChem CID62062662
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Namemethyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cn(C)c(C)n1
InChIInChI=1S/C10H17N3O4S/c1-8-11-9(7-12(8)2)18(15,16)13(3)6-5-10(14)17-4/h7H,5-6H2,1-4H3
InChIKeyYOZDVZJQZSOEEO-UHFFFAOYSA-N
XLogP-0.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate (CID 62062662) is methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cn(C)c(C)n1.
What is the InChIKey of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate?
The InChIKey is YOZDVZJQZSOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-8-11-9(7-12(8)2)18(15,16)13(3)6-5-10(14)17-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate has a molecular weight of 275.33 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 62062662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).