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

C27H28N4O5 — CID 58812177

IUPACtert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H28N4O5/c1-27(2,3)36-24(32)22(30-26(34)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)31-23-21(29-25(31)33)10-7-15-28-23/h4-15,22H,16-17H2,1-3H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyOVJPTQYVUWQEIP-QFIPXVFZSA-N
MW488.54 g/mol
LogP3.89
Rot. Bonds7

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

tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58812177) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID58812177
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Nametert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H28N4O5/c1-27(2,3)36-24(32)22(30-26(34)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)31-23-21(29-25(31)33)10-7-15-28-23/h4-15,22H,16-17H2,1-3H3,(H,29,33)(H,30,34)/t22-/m0/s1
InChIKeyOVJPTQYVUWQEIP-QFIPXVFZSA-N
XLogP3.89
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 58812177) is tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3cccnc32)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OVJPTQYVUWQEIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-27(2,3)36-24(32)22(30-26(34)35-17-19-8-5-4-6-9-19)16-18-11-13-20(14-12-18)31-23-21(29-25(31)33)10-7-15-28-23/h4-15,22H,16-17H2,1-3H3,(H,29,33)(H,30,34)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 488.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58812177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).