2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid

C12H14BrNO3 — CID 63704546

IUPAC2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(15)14(3)12(2,11(16)17)9-6-4-5-7-10(9)13/h4-7H,1-3H3,(H,16,17)
InChIKeySEIACOKOCBFIFG-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.23
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid

2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid (PubChem CID 63704546) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
PubChem CID63704546
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(15)14(3)12(2,11(16)17)9-6-4-5-7-10(9)13/h4-7H,1-3H3,(H,16,17)
InChIKeySEIACOKOCBFIFG-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(methyl)amino]-2-(2-fluorophenyl)propanoic acid
CID 55232992
2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
CID 63705313
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318
2-acetamido-2-[3-(2-bromophenyl)pentan-3-yl]propanedioic acid
CID 67942117
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247
S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
CID 121013646
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
2-(2-chlorophenyl)-2-(diethylamino)propanoic acid
CID 43803614
2-[acetyl(ethyl)amino]-2-naphthalen-1-ylpropanoic acid
CID 63701697
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid (CID 63704546) is 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid is CC(=O)N(C)C(C)(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid?
The InChIKey is SEIACOKOCBFIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(15)14(3)12(2,11(16)17)9-6-4-5-7-10(9)13/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid?
2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid is sourced from PubChem (CID 63704546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).