3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid

C17H17BN4O5S — CID 71550248

IUPAC3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O
InChIInChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyWHXOLIBPKXZPTN-HNNXBMFYSA-N
MW400.23 g/mol
LogP0.44
Rot. Bonds8

About 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid

3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid (PubChem CID 71550248) has the molecular formula C17H17BN4O5S and a molecular weight of 400.23 g/mol. Its IUPAC name is 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
PubChem CID71550248
Molecular FormulaC17H17BN4O5S
Molecular Weight400.23 g/mol
Exact Mass400.10
IUPAC Name3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O
InChIInChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
InChIKeyWHXOLIBPKXZPTN-HNNXBMFYSA-N
XLogP0.44
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid (CID 71550248) is 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid is O=C(Cc1cccs1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O.
What is the InChIKey of 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The InChIKey is WHXOLIBPKXZPTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1.
What are the key properties of 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid has a molecular weight of 400.23 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 71550248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).