2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H12BrN3O3 — CID 16771532

IUPAC2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O3/c14-9-3-1-8(2-4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyTUWLKNLXDAFLQA-UHFFFAOYSA-N
MW338.16 g/mol
LogP1.60
Rot. Bonds5

About 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 16771532) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID16771532
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrN3O3/c14-9-3-1-8(2-4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyTUWLKNLXDAFLQA-UHFFFAOYSA-N
XLogP1.60
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869366
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 16771532) is 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(NC(Cc1cnc[nH]1)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is TUWLKNLXDAFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-9-3-1-8(2-4-9)12(18)17-11(13(19)20)5-10-6-15-7-16-10/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 338.16 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 16771532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).