3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid

C11H14BNO6 — CID 3477615

IUPAC3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid
SMILESCC(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O
InChIInChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyMSRKDROGGGBNIX-UHFFFAOYSA-N
MW267.05 g/mol
LogP-0.85
Rot. Bonds5

About 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid

3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 3477615) has the molecular formula C11H14BNO6 and a molecular weight of 267.05 g/mol. Its IUPAC name is 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid
PubChem CID3477615
Molecular FormulaC11H14BNO6
Molecular Weight267.05 g/mol
Exact Mass267.09
IUPAC Name3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid
SMILESCC(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O
InChIInChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)
InChIKeyMSRKDROGGGBNIX-UHFFFAOYSA-N
XLogP-0.85
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid?
The IUPAC name of 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid (CID 3477615) is 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid is CC(=O)NC(Cc1cccc(C(=O)O)c1O)B(O)O.
What is the InChIKey of 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid?
The InChIKey is MSRKDROGGGBNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid?
3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 267.05 g/mol, XLogP of -0.85, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 3477615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).