3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid

C24H29N3O3 — CID 67138944

IUPAC3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O3/c1-5-18-10-8-17-13-27(23(25)22(17)26-18)14-20(28)16-7-6-15(9-11-21(29)30)19(12-16)24(2,3)4/h6-8,10,12,25H,5,9,11,13-14H2,1-4H3,(H,29,30)/b25-23-
InChIKeyRNPNEXOXMVAJAG-BZZOAKBMSA-N
MW407.51 g/mol
LogP3.98
Rot. Bonds7

About 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid

3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid (PubChem CID 67138944) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
PubChem CID67138944
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O3/c1-5-18-10-8-17-13-27(23(25)22(17)26-18)14-20(28)16-7-6-15(9-11-21(29)30)19(12-16)24(2,3)4/h6-8,10,12,25H,5,9,11,13-14H2,1-4H3,(H,29,30)/b25-23-
InChIKeyRNPNEXOXMVAJAG-BZZOAKBMSA-N
XLogP3.98
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
CID 67138305
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 67137168
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-N-methylanilino]-4-oxobutanoic acid
CID 69458032
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
CID 67138978
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
CID 87841959
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
CID 67139056
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetonitrile
CID 67136924
3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
CID 67138486
3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69460836
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
CID 69460209
8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 67139134

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid (CID 67138944) is 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid is [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid?
The InChIKey is RNPNEXOXMVAJAG-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-18-10-8-17-13-27(23(25)22(17)26-18)14-20(28)16-7-6-15(9-11-21(29)30)19(12-16)24(2,3)4/h6-8,10,12,25H,5,9,11,13-14H2,1-4H3,(H,29,30)/b25-23-.
What are the key properties of 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid?
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid is sourced from PubChem (CID 67138944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).