3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid

C11H12BrNO3 — CID 82101426

IUPAC3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c12-9-3-1-8(2-4-9)10(14)7-13-6-5-11(15)16/h1-4,13H,5-7H2,(H,15,16)
InChIKeyMFTPGEUHISMSDW-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.70
Rot. Bonds6

About 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid

3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82101426) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
PubChem CID82101426
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c12-9-3-1-8(2-4-9)10(14)7-13-6-5-11(15)16/h1-4,13H,5-7H2,(H,15,16)
InChIKeyMFTPGEUHISMSDW-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-tert-butylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82101755
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
CID 110177571
1-(4-bromophenyl)-2-(pyridin-4-ylmethylamino)ethanone
CID 94316942
1-(4-bromophenyl)-2-(tert-butylamino)ethanone
CID 67353037
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
4-[2-(4-bromobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 3155815
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
3-[[3-(4-ethoxyphenyl)-3-oxopropyl]amino]propanoic acid
CID 3684278
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid (CID 82101426) is 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid is O=C(O)CCNCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is MFTPGEUHISMSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-3-1-8(2-4-9)10(14)7-13-6-5-11(15)16/h1-4,13H,5-7H2,(H,15,16).
What are the key properties of 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid?
3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 286.12 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82101426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).