(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid

C27H29N3O2 — CID 10550425

IUPAC(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24+/m1/s1
InChIKeyCMNGXYDMBZROEM-DVECYGJZSA-N
MW427.55 g/mol
LogP5.51
Rot. Bonds7

About (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid

(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid (PubChem CID 10550425) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
PubChem CID10550425
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24+/m1/s1
InChIKeyCMNGXYDMBZROEM-DVECYGJZSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid (CID 10550425) is (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The InChIKey is CMNGXYDMBZROEM-DVECYGJZSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24+/m1/s1.
What are the key properties of (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
(2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid has a molecular weight of 427.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 10550425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).