[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

C13H19BN4O4S — CID 71550389

IUPAC[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESCC(C)(O)c1cn(C[C@H](NC(=O)Cc2cccs2)B(O)O)nn1
InChIInChI=1S/C13H19BN4O4S/c1-13(2,20)10-7-18(17-16-10)8-11(14(21)22)15-12(19)6-9-4-3-5-23-9/h3-5,7,11,20-22H,6,8H2,1-2H3,(H,15,19)/t11-/m0/s1
InChIKeyXFMPSCYWDNXXGB-NSHDSACASA-N
MW338.20 g/mol
LogP-0.69
Rot. Bonds7

About [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 71550389) has the molecular formula C13H19BN4O4S and a molecular weight of 338.20 g/mol. Its IUPAC name is [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID71550389
Molecular FormulaC13H19BN4O4S
Molecular Weight338.20 g/mol
Exact Mass338.12
IUPAC Name[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESCC(C)(O)c1cn(C[C@H](NC(=O)Cc2cccs2)B(O)O)nn1
InChIInChI=1S/C13H19BN4O4S/c1-13(2,20)10-7-18(17-16-10)8-11(14(21)22)15-12(19)6-9-4-3-5-23-9/h3-5,7,11,20-22H,6,8H2,1-2H3,(H,15,19)/t11-/m0/s1
InChIKeyXFMPSCYWDNXXGB-NSHDSACASA-N
XLogP-0.69
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 5-0.69
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 [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (CID 71550389) is [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is CC(C)(O)c1cn(C[C@H](NC(=O)Cc2cccs2)B(O)O)nn1.
What is the InChIKey of [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is XFMPSCYWDNXXGB-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BN4O4S/c1-13(2,20)10-7-18(17-16-10)8-11(14(21)22)15-12(19)6-9-4-3-5-23-9/h3-5,7,11,20-22H,6,8H2,1-2H3,(H,15,19)/t11-/m0/s1.
What are the key properties of [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 338.20 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 71550389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).