ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate

C12H19N3O2S — CID 107781833

IUPACethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1ncc[nH]1)(NC)C1CC1
InChIInChI=1S/C12H19N3O2S/c1-3-17-10(16)12(13-2,9-4-5-9)8-18-11-14-6-7-15-11/h6-7,9,13H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyYNIWTGXZPYTDMN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.43
Rot. Bonds7

About ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate

ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate (PubChem CID 107781833) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
PubChem CID107781833
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
SMILESCCOC(=O)C(CSc1ncc[nH]1)(NC)C1CC1
InChIInChI=1S/C12H19N3O2S/c1-3-17-10(16)12(13-2,9-4-5-9)8-18-11-14-6-7-15-11/h6-7,9,13H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyYNIWTGXZPYTDMN-UHFFFAOYSA-N
XLogP1.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate (CID 107781833) is ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate is CCOC(=O)C(CSc1ncc[nH]1)(NC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate?
The InChIKey is YNIWTGXZPYTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-17-10(16)12(13-2,9-4-5-9)8-18-11-14-6-7-15-11/h6-7,9,13H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate?
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate has a molecular weight of 269.37 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate is sourced from PubChem (CID 107781833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).