ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate

C17H22N4O4 — CID 166365028

IUPACethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(NC(=O)C(CC)n1ccnc1)C(O)c1cccnc1
InChIInChI=1S/C17H22N4O4/c1-3-13(21-9-8-19-11-21)16(23)20-14(17(24)25-4-2)15(22)12-6-5-7-18-10-12/h5-11,13-15,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyBZDQUONHPIMDPK-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.01
Rot. Bonds8

About ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate

ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate (PubChem CID 166365028) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate
PubChem CID166365028
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nameethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(NC(=O)C(CC)n1ccnc1)C(O)c1cccnc1
InChIInChI=1S/C17H22N4O4/c1-3-13(21-9-8-19-11-21)16(23)20-14(17(24)25-4-2)15(22)12-6-5-7-18-10-12/h5-11,13-15,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyBZDQUONHPIMDPK-UHFFFAOYSA-N
XLogP1.01
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
2-ethoxy-1-pyridin-3-ylbutan-1-ol
CID 116711052
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate (CID 166365028) is ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate is CCOC(=O)C(NC(=O)C(CC)n1ccnc1)C(O)c1cccnc1.
What is the InChIKey of ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate?
The InChIKey is BZDQUONHPIMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-13(21-9-8-19-11-21)16(23)20-14(17(24)25-4-2)15(22)12-6-5-7-18-10-12/h5-11,13-15,22H,3-4H2,1-2H3,(H,20,23).
What are the key properties of ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate?
ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate has a molecular weight of 346.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(2-imidazol-1-ylbutanoylamino)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 166365028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).