3-amino-4-(4-boronophenyl)butanoic acid

C10H14BNO4 — CID 101099851

IUPAC3-amino-4-(4-boronophenyl)butanoic acid
SMILESNC(CC(=O)O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H14BNO4/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4,9,15-16H,5-6,12H2,(H,13,14)
InChIKeyJYPBAAUQUSAYAM-UHFFFAOYSA-N
MW223.04 g/mol
LogP-1.29
Rot. Bonds5

About 3-amino-4-(4-boronophenyl)butanoic acid

3-amino-4-(4-boronophenyl)butanoic acid (PubChem CID 101099851) has the molecular formula C10H14BNO4 and a molecular weight of 223.04 g/mol. Its IUPAC name is 3-amino-4-(4-boronophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-boronophenyl)butanoic acid
PubChem CID101099851
Molecular FormulaC10H14BNO4
Molecular Weight223.04 g/mol
Exact Mass223.10
IUPAC Name3-amino-4-(4-boronophenyl)butanoic acid
SMILESNC(CC(=O)O)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C10H14BNO4/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4,9,15-16H,5-6,12H2,(H,13,14)
InChIKeyJYPBAAUQUSAYAM-UHFFFAOYSA-N
XLogP-1.29
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 5-1.29
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

2-[[2-amino-3-(4-boronophenyl)propyl]amino]acetic acid
CID 168938884
[4-[(2R)-2-amino-3-hydroxypropyl]phenyl]boronic acid
CID 101159032
3-amino-4-(4-methylsulfanylphenyl)butanoic acid
CID 82473469
4-(4-acetamidophenyl)-3-aminobutanoic acid
CID 82350791
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
4-amino-2-[(4-boronophenyl)methyl]-4-oxobutanoic acid
CID 174055312
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
(3R)-3-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 131872358
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
(3R)-3-amino-4-(4-morpholin-4-ylphenyl)butanoic acid
CID 131873298
2-acetamido-3-(4-boronophenyl)propanoic acid
CID 72627400
3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 82350821

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-boronophenyl)butanoic acid?
The IUPAC name of 3-amino-4-(4-boronophenyl)butanoic acid (CID 101099851) is 3-amino-4-(4-boronophenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-boronophenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(4-boronophenyl)butanoic acid is NC(CC(=O)O)Cc1ccc(B(O)O)cc1.
What is the InChIKey of 3-amino-4-(4-boronophenyl)butanoic acid?
The InChIKey is JYPBAAUQUSAYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO4/c12-9(6-10(13)14)5-7-1-3-8(4-2-7)11(15)16/h1-4,9,15-16H,5-6,12H2,(H,13,14).
What are the key properties of 3-amino-4-(4-boronophenyl)butanoic acid?
3-amino-4-(4-boronophenyl)butanoic acid has a molecular weight of 223.04 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-boronophenyl)butanoic acid is sourced from PubChem (CID 101099851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).