3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C32H37N3O3 — CID 134304181

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1
InChIInChI=1S/C32H37N3O3/c1-21(2)18-29(23-6-8-24(9-7-23)31(38)33-17-16-30(36)37)35-20-26-19-25(12-15-28(26)34-35)22-10-13-27(14-11-22)32(3,4)5/h6-15,19-21,29H,16-18H2,1-5H3,(H,33,38)(H,36,37)
InChIKeyYBPKNJUZOWKJKO-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.84
Rot. Bonds9

About 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304181) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304181
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1
InChIInChI=1S/C32H37N3O3/c1-21(2)18-29(23-6-8-24(9-7-23)31(38)33-17-16-30(36)37)35-20-26-19-25(12-15-28(26)34-35)22-10-13-27(14-11-22)32(3,4)5/h6-15,19-21,29H,16-18H2,1-5H3,(H,33,38)(H,36,37)
InChIKeyYBPKNJUZOWKJKO-UHFFFAOYSA-N
XLogP6.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(1-(methylamino)ethyl)phenyl)-2H-indazole-7-carboxamide
CID 44549780
2-(4-((1-methylpiperidine-3-carboxamido)methyl)phenyl)-2H-indazole-7-carboxamide
CID 46226352
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide
CID 59193856
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-phenylacetamide
CID 59251049
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304074
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
CID 134304077
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304087
Glucagon receptor antagonists-5
CID 134304119
3-[[4-[(1S)-3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304129
3-[[4-[3-Methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 134304131
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304136
3-[[4-[1-[5-(4-Tert-butylphenyl)indazol-1-yl]-2-cyclohexylethyl]benzoyl]amino]propanoic acid
CID 134304142

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304181) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1.
What is the InChIKey of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is YBPKNJUZOWKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-21(2)18-29(23-6-8-24(9-7-23)31(38)33-17-16-30(36)37)35-20-26-19-25(12-15-28(26)34-35)22-10-13-27(14-11-22)32(3,4)5/h6-15,19-21,29H,16-18H2,1-5H3,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 511.67 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).