3-(2-bromo-N-propanoylanilino)propanoic acid

C12H14BrNO3 — CID 82320597

IUPAC3-(2-bromo-N-propanoylanilino)propanoic acid
SMILESCCC(=O)N(CCC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-2-11(15)14(8-7-12(16)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyHYGRMWUDDUUZOU-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.67
Rot. Bonds5

About 3-(2-bromo-N-propanoylanilino)propanoic acid

3-(2-bromo-N-propanoylanilino)propanoic acid (PubChem CID 82320597) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromo-N-propanoylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-N-propanoylanilino)propanoic acid
PubChem CID82320597
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromo-N-propanoylanilino)propanoic acid
SMILESCCC(=O)N(CCC(=O)O)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-2-11(15)14(8-7-12(16)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeyHYGRMWUDDUUZOU-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
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3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
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3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
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N-(2-bromophenyl)-N-ethyl-2-methylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-N-propanoylanilino)propanoic acid?
The IUPAC name of 3-(2-bromo-N-propanoylanilino)propanoic acid (CID 82320597) is 3-(2-bromo-N-propanoylanilino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-N-propanoylanilino)propanoic acid?
The canonical SMILES for 3-(2-bromo-N-propanoylanilino)propanoic acid is CCC(=O)N(CCC(=O)O)c1ccccc1Br.
What is the InChIKey of 3-(2-bromo-N-propanoylanilino)propanoic acid?
The InChIKey is HYGRMWUDDUUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-11(15)14(8-7-12(16)17)10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 3-(2-bromo-N-propanoylanilino)propanoic acid?
3-(2-bromo-N-propanoylanilino)propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-N-propanoylanilino)propanoic acid is sourced from PubChem (CID 82320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).