4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid

C11H14BNO5 — CID 174055312

IUPAC4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid
SMILESNC(=O)CC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C11H14BNO5/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8,17-18H,5-6H2,(H2,13,14)(H,15,16)
InChIKeyKVPXAAVYCNTTRQ-UHFFFAOYSA-N
MW251.05 g/mol
LogP-1.51
Rot. Bonds6

About 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid

4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid (PubChem CID 174055312) has the molecular formula C11H14BNO5 and a molecular weight of 251.05 g/mol. Its IUPAC name is 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid
PubChem CID174055312
Molecular FormulaC11H14BNO5
Molecular Weight251.05 g/mol
Exact Mass251.10
IUPAC Name4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid
SMILESNC(=O)CC(Cc1ccc(B(O)O)cc1)C(=O)O
InChIInChI=1S/C11H14BNO5/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8,17-18H,5-6H2,(H2,13,14)(H,15,16)
InChIKeyKVPXAAVYCNTTRQ-UHFFFAOYSA-N
XLogP-1.51
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-boronophenyl)butanoic acid
CID 101099851
(2R)-2-[(4-phenylphenyl)methyl]butanediamide
CID 154379119
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
CID 158081872
CID 158081872
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
(2S)-3-(4-boronophenyl)-2-(oxomethylamino)propanoic acid;fermium
CID 166490326
2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid
CID 168938884
2-[(4-methoxyphenyl)methyl]butanediamide
CID 70065989
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid (CID 174055312) is 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid is NC(=O)CC(Cc1ccc(B(O)O)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid?
The InChIKey is KVPXAAVYCNTTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO5/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8,17-18H,5-6H2,(H2,13,14)(H,15,16).
What are the key properties of 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid?
4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid has a molecular weight of 251.05 g/mol, XLogP of -1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 174055312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).