2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid

C14H16BN3O5 — CID 72548423

IUPAC2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@H](CC1=NC(C(=O)O)C=N1)B(O)O
InChIInChI=1S/C14H16BN3O5/c19-13(6-9-4-2-1-3-5-9)18-11(15(22)23)7-12-16-8-10(17-12)14(20)21/h1-5,8,10-11,22-23H,6-7H2,(H,18,19)(H,20,21)/t10?,11-/m1/s1
InChIKeyKQJCWNNTIGFAQR-RRKGBCIJSA-N
MW317.11 g/mol
LogP-0.95
Rot. Bonds7

About 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid

2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid (PubChem CID 72548423) has the molecular formula C14H16BN3O5 and a molecular weight of 317.11 g/mol. Its IUPAC name is 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid
PubChem CID72548423
Molecular FormulaC14H16BN3O5
Molecular Weight317.11 g/mol
Exact Mass317.12
IUPAC Name2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@H](CC1=NC(C(=O)O)C=N1)B(O)O
InChIInChI=1S/C14H16BN3O5/c19-13(6-9-4-2-1-3-5-9)18-11(15(22)23)7-12-16-8-10(17-12)14(20)21/h1-5,8,10-11,22-23H,6-7H2,(H,18,19)(H,20,21)/t10?,11-/m1/s1
InChIKeyKQJCWNNTIGFAQR-RRKGBCIJSA-N
XLogP-0.95
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
2-phenyl-N-[2-phenyl-1-[(2-phenylacetyl)amino]ethyl]acetamide
CID 71457306
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546
3-[2-borono-2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011547
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
N-(1-bromo-3-phenylpropan-2-yl)-2-phenylacetamide
CID 114311192
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
CID 71011610
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
2-[(2-phenylacetyl)amino]propanediamide
CID 122164047
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid (CID 72548423) is 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid is O=C(Cc1ccccc1)N[C@H](CC1=NC(C(=O)O)C=N1)B(O)O.
What is the InChIKey of 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid?
The InChIKey is KQJCWNNTIGFAQR-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H16BN3O5/c19-13(6-9-4-2-1-3-5-9)18-11(15(22)23)7-12-16-8-10(17-12)14(20)21/h1-5,8,10-11,22-23H,6-7H2,(H,18,19)(H,20,21)/t10?,11-/m1/s1.
What are the key properties of 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid?
2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid has a molecular weight of 317.11 g/mol, XLogP of -0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid is sourced from PubChem (CID 72548423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).