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

C32H37N3O3 — CID 134304136

IUPAC3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C32H37N3O3/c1-21(2)18-29(23-6-8-24(9-7-23)31(38)33-17-16-30(36)37)35-28-15-12-25(19-26(28)20-34-35)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)
InChIKeyJMOICMKHKRSDKZ-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.84
Rot. Bonds9

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

3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304136) 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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304136
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C32H37N3O3/c1-21(2)18-29(23-6-8-24(9-7-23)31(38)33-17-16-30(36)37)35-28-15-12-25(19-26(28)20-34-35)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)
InChIKeyJMOICMKHKRSDKZ-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

CID 46226352
CID 46226352
CID 59251049
CID 59251049
CID 59251088
CID 59251088
CID 134304074
CID 134304074
CID 134304077
CID 134304077
CID 134304087
CID 134304087
CID 134304119
CID 134304119
CID 134304129
CID 134304129
CID 134304131
CID 134304131
CID 134304142
CID 134304142
CID 134304145
CID 134304145
CID 134304147
CID 134304147

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304136) is 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)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]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is JMOICMKHKRSDKZ-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)35-28-15-12-25(19-26(28)20-34-35)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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-(4-tert-butylphenyl)indazol-1-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-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).