2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid

C11H12BrNO4 — CID 60667850

IUPAC2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-9-3-1-2-8(6-9)4-5-10(14)13-17-7-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyXGBJXGVDROFEBL-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.51
Rot. Bonds6

About 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid

2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid (PubChem CID 60667850) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
PubChem CID60667850
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-9-3-1-2-8(6-9)4-5-10(14)13-17-7-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyXGBJXGVDROFEBL-UHFFFAOYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616
3-(3-bromophenyl)-N-cyclopentyloxypropanamide
CID 83203018
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)propanamide
CID 20823841
2-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 7357757
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 64671922
3-(3-bromophenyl)-N-cyanopropanamide
CID 79193690
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
3-(3-bromophenyl)propanamide;ethane
CID 91218964
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid (CID 60667850) is 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid is O=C(O)CONC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid?
The InChIKey is XGBJXGVDROFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-9-3-1-2-8(6-9)4-5-10(14)13-17-7-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid?
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid is sourced from PubChem (CID 60667850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).