tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

C20H23N3O3 — CID 58011171

IUPACtert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESC[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O3/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17/h5-11,13H,12H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyKHGMDACZGPJTDR-ZDUSSCGKSA-N
MW353.42 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate

tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (PubChem CID 58011171) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
PubChem CID58011171
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nametert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate
SMILESC[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23N3O3/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17/h5-11,13H,12H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyKHGMDACZGPJTDR-ZDUSSCGKSA-N
XLogP3.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate (CID 58011171) is tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is C[C@@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
The InChIKey is KHGMDACZGPJTDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13(18(24)26-20(2,3)4)12-14-7-9-15(10-8-14)23-17-16(22-19(23)25)6-5-11-21-17/h5-11,13H,12H2,1-4H3,(H,22,25)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate?
tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate has a molecular weight of 353.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]propanoate is sourced from PubChem (CID 58011171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).