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

C31H35N3O3 — CID 134304191

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C31H35N3O3/c1-5-6-27(22-7-9-23(10-8-22)30(37)32-18-17-29(35)36)34-28-16-13-24(19-25(28)20-33-34)21-11-14-26(15-12-21)31(2,3)4/h7-16,19-20,27H,5-6,17-18H2,1-4H3,(H,32,37)(H,35,36)
InChIKeyOWYKIBVHACRAJN-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.59
Rot. Bonds9

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134304191) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID134304191
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C31H35N3O3/c1-5-6-27(22-7-9-23(10-8-22)30(37)32-18-17-29(35)36)34-28-16-13-24(19-25(28)20-33-34)21-11-14-26(15-12-21)31(2,3)4/h7-16,19-20,27H,5-6,17-18H2,1-4H3,(H,32,37)(H,35,36)
InChIKeyOWYKIBVHACRAJN-UHFFFAOYSA-N
XLogP6.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134304191) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is OWYKIBVHACRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-5-6-27(22-7-9-23(10-8-22)30(37)32-18-17-29(35)36)34-28-16-13-24(19-25(28)20-33-34)21-11-14-26(15-12-21)31(2,3)4/h7-16,19-20,27H,5-6,17-18H2,1-4H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.59, 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-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).