1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid

C13H15BN4O5 — CID 122180394

IUPAC1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C13H15BN4O5/c19-12(6-9-4-2-1-3-5-9)15-11(14(22)23)8-18-7-10(13(20)21)16-17-18/h1-5,7,11,22-23H,6,8H2,(H,15,19)(H,20,21)/t11-/m0/s1
InChIKeyWOUVYMBVJRPYHP-NSHDSACASA-N
MW318.10 g/mol
LogP-1.28
Rot. Bonds7

About 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid

1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 122180394) has the molecular formula C13H15BN4O5 and a molecular weight of 318.10 g/mol. Its IUPAC name is 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID122180394
Molecular FormulaC13H15BN4O5
Molecular Weight318.10 g/mol
Exact Mass318.11
IUPAC Name1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C13H15BN4O5/c19-12(6-9-4-2-1-3-5-9)15-11(14(22)23)8-18-7-10(13(20)21)16-17-18/h1-5,7,11,22-23H,6,8H2,(H,15,19)(H,20,21)/t11-/m0/s1
InChIKeyWOUVYMBVJRPYHP-NSHDSACASA-N
XLogP-1.28
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.10
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid (CID 122180394) is 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid is O=C(Cc1ccccc1)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O.
What is the InChIKey of 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is WOUVYMBVJRPYHP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BN4O5/c19-12(6-9-4-2-1-3-5-9)15-11(14(22)23)8-18-7-10(13(20)21)16-17-18/h1-5,7,11,22-23H,6,8H2,(H,15,19)(H,20,21)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid?
1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 318.10 g/mol, XLogP of -1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 122180394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).