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

C29H31N3O3 — CID 134304232

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C29H31N3O3/c1-19(20-5-7-22(8-6-20)28(35)30-16-15-27(33)34)32-26-14-11-23(17-24(26)18-31-32)21-9-12-25(13-10-21)29(2,3)4/h5-14,17-19H,15-16H2,1-4H3,(H,30,35)(H,33,34)
InChIKeyMNCXBIPAGIGEQF-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.81
Rot. Bonds7

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 134304232) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID134304232
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C29H31N3O3/c1-19(20-5-7-22(8-6-20)28(35)30-16-15-27(33)34)32-26-14-11-23(17-24(26)18-31-32)21-9-12-25(13-10-21)29(2,3)4/h5-14,17-19H,15-16H2,1-4H3,(H,30,35)(H,33,34)
InChIKeyMNCXBIPAGIGEQF-UHFFFAOYSA-N
XLogP5.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.81
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]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 134304232) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CC(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]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is MNCXBIPAGIGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19(20-5-7-22(8-6-20)28(35)30-16-15-27(33)34)32-26-14-11-23(17-24(26)18-31-32)21-9-12-25(13-10-21)29(2,3)4/h5-14,17-19H,15-16H2,1-4H3,(H,30,35)(H,33,34).
What are the key properties of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 469.59 g/mol, XLogP of 5.81, 7 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]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).