ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate

C13H21N3O3 — CID 54896305

IUPACethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(=O)CCn1ccnc1)C(C)C
InChIInChI=1S/C13H21N3O3/c1-4-19-13(18)9-16(11(2)3)12(17)5-7-15-8-6-14-10-15/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyOEXJXELKZJDQGT-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.07
Rot. Bonds7

About ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate

ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate (PubChem CID 54896305) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
PubChem CID54896305
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
SMILESCCOC(=O)CN(C(=O)CCn1ccnc1)C(C)C
InChIInChI=1S/C13H21N3O3/c1-4-19-13(18)9-16(11(2)3)12(17)5-7-15-8-6-14-10-15/h6,8,10-11H,4-5,7,9H2,1-3H3
InChIKeyOEXJXELKZJDQGT-UHFFFAOYSA-N
XLogP1.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate (CID 54896305) is ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate is CCOC(=O)CN(C(=O)CCn1ccnc1)C(C)C.
What is the InChIKey of ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate?
The InChIKey is OEXJXELKZJDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-13(18)9-16(11(2)3)12(17)5-7-15-8-6-14-10-15/h6,8,10-11H,4-5,7,9H2,1-3H3.
What are the key properties of ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate?
ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate has a molecular weight of 267.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 54896305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).