ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate

C11H17N3O3S — CID 13376931

IUPACethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate
SMILESCCOC(=O)CN(CCSC)C(=O)n1ccnc1
InChIInChI=1S/C11H17N3O3S/c1-3-17-10(15)8-13(6-7-18-2)11(16)14-5-4-12-9-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyLIZVHNVSTXUKOZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.08
Rot. Bonds6

About ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate

ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate (PubChem CID 13376931) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate
PubChem CID13376931
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate
SMILESCCOC(=O)CN(CCSC)C(=O)n1ccnc1
InChIInChI=1S/C11H17N3O3S/c1-3-17-10(15)8-13(6-7-18-2)11(16)14-5-4-12-9-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyLIZVHNVSTXUKOZ-UHFFFAOYSA-N
XLogP1.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate?
The IUPAC name of ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate (CID 13376931) is ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate?
The canonical SMILES for ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate is CCOC(=O)CN(CCSC)C(=O)n1ccnc1.
What is the InChIKey of ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate?
The InChIKey is LIZVHNVSTXUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-17-10(15)8-13(6-7-18-2)11(16)14-5-4-12-9-14/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate?
ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate has a molecular weight of 271.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate is sourced from PubChem (CID 13376931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).