2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid

C12H12BrClN2O5 — CID 107433623

IUPAC2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)3-7)21-6-11(18)16(4-10(15)17)5-12(19)20/h1-3H,4-6H2,(H2,15,17)(H,19,20)
InChIKeyDGYWLSQXOTYRDW-UHFFFAOYSA-N
MW379.59 g/mol
LogP0.88
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid (PubChem CID 107433623) has the molecular formula C12H12BrClN2O5 and a molecular weight of 379.59 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
PubChem CID107433623
Molecular FormulaC12H12BrClN2O5
Molecular Weight379.59 g/mol
Exact Mass377.96
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)3-7)21-6-11(18)16(4-10(15)17)5-12(19)20/h1-3H,4-6H2,(H2,15,17)(H,19,20)
InChIKeyDGYWLSQXOTYRDW-UHFFFAOYSA-N
XLogP0.88
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
CID 79262007
2-[(2-amino-2-oxoethyl)-[2-(2,5-dimethylphenoxy)acetyl]amino]acetic acid
CID 107434278
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]-ethylamino]acetic acid
CID 54900985
2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
4-[2-[2-(4-bromo-2-chlorophenoxy)acetyl]hydrazinyl]-4-oxobutanoic acid
CID 4632414
2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79279200
2-(5-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 60773290
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 9289889
2-(2,4-dibromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60655130
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid (CID 107433623) is 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid?
The InChIKey is DGYWLSQXOTYRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O5/c13-7-1-2-9(8(14)3-7)21-6-11(18)16(4-10(15)17)5-12(19)20/h1-3H,4-6H2,(H2,15,17)(H,19,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid has a molecular weight of 379.59 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 107433623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).