3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid

C12H14BrNO3 — CID 82320539

IUPAC3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)7-14(9(2)15)11-5-3-10(13)4-6-11/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyAQEDOTSMIPTOIV-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.52
Rot. Bonds4

About 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid

3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid (PubChem CID 82320539) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
PubChem CID82320539
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(12(16)17)7-14(9(2)15)11-5-3-10(13)4-6-11/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyAQEDOTSMIPTOIV-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
CID 82320537
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
CID 82321113
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
N-[2-(N-acetyl-4-bromoanilino)ethyl]-3-methylbutanamide
CID 113060337
2-(N-acetyl-4-bromoanilino)-N-ethyl-N-phenylacetamide
CID 113172989
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
3-(N-acetyl-4-bromoanilino)-N-methyl-N-phenylpropanamide
CID 113128623

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid (CID 82320539) is 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid is CC(=O)N(CC(C)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid?
The InChIKey is AQEDOTSMIPTOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(16)17)7-14(9(2)15)11-5-3-10(13)4-6-11/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid?
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).