2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid

C7H10BrN3O2 — CID 83900196

IUPAC2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid
SMILESCn1c(CC(N)C(=O)O)cnc1Br
InChIInChI=1S/C7H10BrN3O2/c1-11-4(3-10-7(11)8)2-5(9)6(12)13/h3,5H,2,9H2,1H3,(H,12,13)
InChIKeyKNARJIPLSZYPCW-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.14
Rot. Bonds3

About 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid

2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid (PubChem CID 83900196) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid
PubChem CID83900196
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid
SMILESCn1c(CC(N)C(=O)O)cnc1Br
InChIInChI=1S/C7H10BrN3O2/c1-11-4(3-10-7(11)8)2-5(9)6(12)13/h3,5H,2,9H2,1H3,(H,12,13)
InChIKeyKNARJIPLSZYPCW-UHFFFAOYSA-N
XLogP0.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S)-2-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
CID 131053081
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
2-amino-3-(1-methyldiazirin-3-yl)propanoic acid
CID 134364923
2-amino-3-(3-methylimidazo[1,5-a]pyridin-5-yl)propanoic acid
CID 83836983
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
(2S)-2-amino-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 96758713
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
3-(2,3-dimethylimidazol-4-yl)-2-methylpropanoic acid
CID 82601347

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid (CID 83900196) is 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid is Cn1c(CC(N)C(=O)O)cnc1Br.
What is the InChIKey of 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid?
The InChIKey is KNARJIPLSZYPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c1-11-4(3-10-7(11)8)2-5(9)6(12)13/h3,5H,2,9H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid?
2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid has a molecular weight of 248.08 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 83900196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).