2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid

C13H16BrNO4 — CID 3564446

IUPAC2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid
SMILESCOc1cc(OC)c(C(N)(C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-18-10-6-11(19-2)9(14)5-8(10)13(15,12(16)17)7-3-4-7/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDKZXQDXGTFKGPX-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.11
Rot. Bonds5

About 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid

2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid (PubChem CID 3564446) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid
PubChem CID3564446
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid
SMILESCOc1cc(OC)c(C(N)(C(=O)O)C2CC2)cc1Br
InChIInChI=1S/C13H16BrNO4/c1-18-10-6-11(19-2)9(14)5-8(10)13(15,12(16)17)7-3-4-7/h5-7H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyDKZXQDXGTFKGPX-UHFFFAOYSA-N
XLogP2.11
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-chloro-2-methoxyphenyl)-2-cyclopropylacetic acid
CID 3917542
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
ethyl 2-amino-2-cyclopropyl-2-(4,5-dimethoxy-2-methylphenyl)acetate
CID 3914425
1-(5-bromo-2-methoxyphenyl)-1-cyclopropylethanamine
CID 83844871
1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
CID 172870430
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
CID 103414999
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
2-(aminomethyl)-2-cyclopropyl-3-(3,4-dimethoxyphenyl)propanoic acid
CID 106489749
5-(4-bromo-2,5-dimethoxyphenoxy)-2,2-dimethylpentanoic acid
CID 146405826
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid?
The IUPAC name of 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid (CID 3564446) is 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid.
What is the SMILES notation for 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid?
The canonical SMILES for 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid is COc1cc(OC)c(C(N)(C(=O)O)C2CC2)cc1Br.
What is the InChIKey of 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid?
The InChIKey is DKZXQDXGTFKGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-10-6-11(19-2)9(14)5-8(10)13(15,12(16)17)7-3-4-7/h5-7H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid?
2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid has a molecular weight of 330.18 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-bromo-2,4-dimethoxyphenyl)-2-cyclopropylacetic acid is sourced from PubChem (CID 3564446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).