2-[(4-bromo-3-oxobutyl)amino]acetic acid

C6H10BrNO3 — CID 87596789

IUPAC2-[(4-bromo-3-oxobutyl)amino]acetic acid
SMILESO=C(O)CNCCC(=O)CBr
InChIInChI=1S/C6H10BrNO3/c7-3-5(9)1-2-8-4-6(10)11/h8H,1-4H2,(H,10,11)
InChIKeyFUWYRBISYRIENH-UHFFFAOYSA-N
MW224.05 g/mol
LogP0.01
Rot. Bonds6

About 2-[(4-bromo-3-oxobutyl)amino]acetic acid

2-[(4-bromo-3-oxobutyl)amino]acetic acid (PubChem CID 87596789) has the molecular formula C6H10BrNO3 and a molecular weight of 224.05 g/mol. Its IUPAC name is 2-[(4-bromo-3-oxobutyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-oxobutyl)amino]acetic acid
PubChem CID87596789
Molecular FormulaC6H10BrNO3
Molecular Weight224.05 g/mol
Exact Mass222.98
IUPAC Name2-[(4-bromo-3-oxobutyl)amino]acetic acid
SMILESO=C(O)CNCCC(=O)CBr
InChIInChI=1S/C6H10BrNO3/c7-3-5(9)1-2-8-4-6(10)11/h8H,1-4H2,(H,10,11)
InChIKeyFUWYRBISYRIENH-UHFFFAOYSA-N
XLogP0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromo-3-oxobutyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
7-bromo-6-oxoheptanoic acid
CID 57379211
2-(carboxymethylamino)acetic acid
CID 8897
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
2-[2-(2-hydroxyprop-2-enylamino)ethylamino]acetic acid
CID 89408720
sodium 2-(2-hydroxyethylamino)acetic acid
CID 22056559
2-(2-hydroxyethylamino)acetic acid;phosphane
CID 174633538
2-(2-chloroethylamino)acetic acid
CID 19860488
2-(carboxymethylamino)acetic acid;cobalt
CID 87306494
2-[2-(carboxyamino)ethylamino]acetic acid
CID 130335406
2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]acetic acid
CID 115581972
sodium;2-(carboxymethylamino)acetic acid;hydride
CID 173003718

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-oxobutyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-oxobutyl)amino]acetic acid (CID 87596789) is 2-[(4-bromo-3-oxobutyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-oxobutyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-oxobutyl)amino]acetic acid is O=C(O)CNCCC(=O)CBr.
What is the InChIKey of 2-[(4-bromo-3-oxobutyl)amino]acetic acid?
The InChIKey is FUWYRBISYRIENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO3/c7-3-5(9)1-2-8-4-6(10)11/h8H,1-4H2,(H,10,11).
What are the key properties of 2-[(4-bromo-3-oxobutyl)amino]acetic acid?
2-[(4-bromo-3-oxobutyl)amino]acetic acid has a molecular weight of 224.05 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-oxobutyl)amino]acetic acid is sourced from PubChem (CID 87596789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).