4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid

C13H22BrNO6 — CID 163571246

IUPAC4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid
SMILESCN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyFZNKSSNDLQLUIU-UHFFFAOYSA-N
MW368.22 g/mol
LogP1.20
Rot. Bonds9

About 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid

4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid (PubChem CID 163571246) has the molecular formula C13H22BrNO6 and a molecular weight of 368.22 g/mol. Its IUPAC name is 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid
PubChem CID163571246
Molecular FormulaC13H22BrNO6
Molecular Weight368.22 g/mol
Exact Mass367.06
IUPAC Name4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid
SMILESCN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyFZNKSSNDLQLUIU-UHFFFAOYSA-N
XLogP1.20
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid (CID 163571246) is 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid is CN(CCOC(=O)C(C)(Br)CC(C)(C)C(=O)O)CC(=O)O.
What is the InChIKey of 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid?
The InChIKey is FZNKSSNDLQLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO6/c1-12(2,10(18)19)8-13(3,14)11(20)21-6-5-15(4)7-9(16)17/h5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid?
4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid has a molecular weight of 368.22 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-[carboxymethyl(methyl)amino]ethoxy]-2,2,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 163571246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).