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

C13H13BrN4O3 — CID 103869366

IUPAC2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1cc(Br)cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H13BrN4O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUENLZIUNPQSZLJ-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.18
Rot. Bonds5

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

2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103869366) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103869366
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1cc(Br)cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1
InChIInChI=1S/C13H13BrN4O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUENLZIUNPQSZLJ-UHFFFAOYSA-N
XLogP1.18
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28741067
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 114326240
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870457
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103869366) is 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is Nc1cc(Br)cc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)c1.
What is the InChIKey of 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UENLZIUNPQSZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 353.18 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103869366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).