4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid

C12H14BrNO3 — CID 11370029

IUPAC4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyPDLUJTPPEBQYEE-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds6

About 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid

4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 11370029) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid
PubChem CID11370029
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)
InChIKeyPDLUJTPPEBQYEE-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-Phenylethyl)carbamoyl]propanoic acid
CID 3967310
Oxamic Acid/Ester, 42
CID 16112065
N-Benzyl-succinamic acid
CID 693076
AC-P-Bromo-DL-phe-OH
CID 5172487
N-[2-(4-Fluoro-phenyl)-ethyl]-succinamic acid
CID 9151677
5-[2-(4-Bromophenyl)ethylamino]-5-oxopentanoic acid
CID 11347541
(E)-3-[2-(4-Bromo-phenyl)-ethylcarbamoyl]-acrylic acid
CID 11254984
Methyl 4-[1-(2-bromophenyl)propan-2-ylamino]-4-oxobutanoate
CID 71970243
N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
CID 164946639
3-(4-Bromobenzyl)-4-(cyclohexylamino)-4-oxobutanoic acid
CID 2907790
(2R)-2-[3-(4-bromophenyl)propanoylamino]propanoic acid
CID 91645218
4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide
CID 115155472

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid (CID 11370029) is 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is PDLUJTPPEBQYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11370029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).