4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid

C10H15BN2O5 — CID 86753297

IUPAC4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid
SMILESNC(=O)CCC(=O)O.Nc1cccc(B(O)O)c1
InChIInChI=1S/C6H8BNO2.C4H7NO3/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H2,5,6)(H,7,8)
InChIKeyFMAGIIKIYVBIHM-UHFFFAOYSA-N
MW254.05 g/mol
LogP-1.71
Rot. Bonds4

About 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid

4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid (PubChem CID 86753297) has the molecular formula C10H15BN2O5 and a molecular weight of 254.05 g/mol. Its IUPAC name is 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid.

Molecular Properties

Compound Name4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid
PubChem CID86753297
Molecular FormulaC10H15BN2O5
Molecular Weight254.05 g/mol
Exact Mass254.11
IUPAC Name4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid
SMILESNC(=O)CCC(=O)O.Nc1cccc(B(O)O)c1
InChIInChI=1S/C6H8BNO2.C4H7NO3/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H2,5,6)(H,7,8)
InChIKeyFMAGIIKIYVBIHM-UHFFFAOYSA-N
XLogP-1.71
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 5-1.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid?
The IUPAC name of 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid (CID 86753297) is 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid.
What is the SMILES notation for 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid?
The canonical SMILES for 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid is NC(=O)CCC(=O)O.Nc1cccc(B(O)O)c1.
What is the InChIKey of 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid?
The InChIKey is FMAGIIKIYVBIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2.C4H7NO3/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H2,5,6)(H,7,8).
What are the key properties of 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid?
4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid has a molecular weight of 254.05 g/mol, XLogP of -1.71, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid is sourced from PubChem (CID 86753297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).