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

C27H29N3O2 — CID 53324261

IUPAC(2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
SMILESCCC1=NC2=C(N1CC3=CC(=CC=C3)[C@@H](C4=CC=CC=C4)[C@@H](C)C(=O)O)N=C(C=C2C)C
InChIInChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)14-18(3)28-26(25)30(23)16-20-10-9-13-22(15-20)24(19(4)27(31)32)21-11-7-6-8-12-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24-/m1/s1
InChIKeyUGXVVSOJSAPRGU-NTKDMRAZSA-N
MW427.50 g/mol
LogP5.70
Rot. Bonds7

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

(2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid (PubChem CID 53324261) has the molecular formula C27H29N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
PubChem CID53324261
Molecular FormulaC27H29N3O2
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name(2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid
SMILESCCC1=NC2=C(N1CC3=CC(=CC=C3)[C@@H](C4=CC=CC=C4)[C@@H](C)C(=O)O)N=C(C=C2C)C
InChIInChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)14-18(3)28-26(25)30(23)16-20-10-9-13-22(15-20)24(19(4)27(31)32)21-11-7-6-8-12-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24-/m1/s1
InChIKeyUGXVVSOJSAPRGU-NTKDMRAZSA-N
XLogP5.70
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity622

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid (CID 53324261) is (2R,3R)-3-[3-[(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,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid is CCC1=NC2=C(N1CC3=CC(=CC=C3)[C@@H](C4=CC=CC=C4)[C@@H](C)C(=O)O)N=C(C=C2C)C.
What is the InChIKey of (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
The InChIKey is UGXVVSOJSAPRGU-NTKDMRAZSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)14-18(3)28-26(25)30(23)16-20-10-9-13-22(15-20)24(19(4)27(31)32)21-11-7-6-8-12-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)/t19-,24-/m1/s1.
What are the key properties of (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid?
(2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid has a molecular weight of 427.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 53324261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).