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

C19H19BN4O5 — CID 122180397

IUPAC3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O
InChIInChI=1S/C19H19BN4O5/c25-18(9-13-5-2-1-3-6-13)21-17(20(28)29)12-24-11-16(22-23-24)14-7-4-8-15(10-14)19(26)27/h1-8,10-11,17,28-29H,9,12H2,(H,21,25)(H,26,27)/t17-/m0/s1
InChIKeyDTAFSBZFODBRRA-KRWDZBQOSA-N
MW394.20 g/mol
LogP0.38
Rot. Bonds8

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

3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid (PubChem CID 122180397) has the molecular formula C19H19BN4O5 and a molecular weight of 394.20 g/mol. Its IUPAC name is 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
PubChem CID122180397
Molecular FormulaC19H19BN4O5
Molecular Weight394.20 g/mol
Exact Mass394.14
IUPAC Name3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O
InChIInChI=1S/C19H19BN4O5/c25-18(9-13-5-2-1-3-6-13)21-17(20(28)29)12-24-11-16(22-23-24)14-7-4-8-15(10-14)19(26)27/h1-8,10-11,17,28-29H,9,12H2,(H,21,25)(H,26,27)/t17-/m0/s1
InChIKeyDTAFSBZFODBRRA-KRWDZBQOSA-N
XLogP0.38
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 50.38
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 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid (CID 122180397) is 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid is O=C(Cc1ccccc1)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-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
The InChIKey is DTAFSBZFODBRRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BN4O5/c25-18(9-13-5-2-1-3-6-13)21-17(20(28)29)12-24-11-16(22-23-24)14-7-4-8-15(10-14)19(26)27/h1-8,10-11,17,28-29H,9,12H2,(H,21,25)(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid?
3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid has a molecular weight of 394.20 g/mol, XLogP of 0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-2-borono-2-[(2-phenylacetyl)amino]ethyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 122180397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).