[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide

C11H14BN4O6S- — CID 86278047

IUPAC[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(C(=O)O)nn1)[B-](O)(O)O
InChIInChI=1S/C11H14BN4O6S/c17-10(4-7-2-1-3-23-7)13-9(12(20,21)22)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-22H,4,6H2,(H,13,17)(H,18,19)/q-1/t9-/m0/s1
InChIKeyCEEIZRCUPJNGEB-VIFPVBQESA-N
MW341.13 g/mol
LogP-1.78
Rot. Bonds7

About [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide

[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide (PubChem CID 86278047) has the molecular formula C11H14BN4O6S- and a molecular weight of 341.13 g/mol. Its IUPAC name is [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide
PubChem CID86278047
Molecular FormulaC11H14BN4O6S-
Molecular Weight341.13 g/mol
Exact Mass341.07
IUPAC Name[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(C(=O)O)nn1)[B-](O)(O)O
InChIInChI=1S/C11H14BN4O6S/c17-10(4-7-2-1-3-23-7)13-9(12(20,21)22)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-22H,4,6H2,(H,13,17)(H,18,19)/q-1/t9-/m0/s1
InChIKeyCEEIZRCUPJNGEB-VIFPVBQESA-N
XLogP-1.78
TPSA157.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide?
The IUPAC name of [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide (CID 86278047) is [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide.
What is the SMILES notation for [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide?
The canonical SMILES for [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide is O=C(Cc1cccs1)N[C@@H](Cn1cc(C(=O)O)nn1)[B-](O)(O)O.
What is the InChIKey of [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide?
The InChIKey is CEEIZRCUPJNGEB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BN4O6S/c17-10(4-7-2-1-3-23-7)13-9(12(20,21)22)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-22H,4,6H2,(H,13,17)(H,18,19)/q-1/t9-/m0/s1.
What are the key properties of [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide?
[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide has a molecular weight of 341.13 g/mol, XLogP of -1.78, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide is sourced from PubChem (CID 86278047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).