2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid

C13H16BrNO4 — CID 119187587

IUPAC2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,12(17)18)15-11(16)7-8-6-9(14)4-5-10(8)19-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyATXPOEIWLNXNIC-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.98
Rot. Bonds5

About 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid

2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 119187587) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
PubChem CID119187587
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,12(17)18)15-11(16)7-8-6-9(14)4-5-10(8)19-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyATXPOEIWLNXNIC-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
2-(5-bromo-2-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110767842
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 113091536
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115154641

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid (CID 119187587) is 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid is COc1ccc(Br)cc1CC(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is ATXPOEIWLNXNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,12(17)18)15-11(16)7-8-6-9(14)4-5-10(8)19-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid?
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119187587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).