methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate

C9H13Br2N3O2 — CID 165495989

IUPACmethyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate
SMILESCOC(=O)C(N)C(C)n1c(C)nc(Br)c1Br
InChIInChI=1S/C9H13Br2N3O2/c1-4(6(12)9(15)16-3)14-5(2)13-7(10)8(14)11/h4,6H,12H2,1-3H3
InChIKeyUHJBWMZYRDOVPW-UHFFFAOYSA-N
MW355.03 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate

methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate (PubChem CID 165495989) has the molecular formula C9H13Br2N3O2 and a molecular weight of 355.03 g/mol. Its IUPAC name is methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate
PubChem CID165495989
Molecular FormulaC9H13Br2N3O2
Molecular Weight355.03 g/mol
Exact Mass352.94
IUPAC Namemethyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate
SMILESCOC(=O)C(N)C(C)n1c(C)nc(Br)c1Br
InChIInChI=1S/C9H13Br2N3O2/c1-4(6(12)9(15)16-3)14-5(2)13-7(10)8(14)11/h4,6H,12H2,1-3H3
InChIKeyUHJBWMZYRDOVPW-UHFFFAOYSA-N
XLogP1.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.03
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87094409
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CID 99737592
methyl (2S,3R)-2-amino-3-(triazol-1-yl)butanoate
CID 99737599
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
methyl (2S,3S)-2-amino-3-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 99737774
methyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
CID 60748089
methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
methyl 2-amino-3-(4-cyclopropylpyrazol-1-yl)butanoate
CID 165490239
ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
CID 165490170
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
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methyl 2-amino-3-(4-propylpyrazol-1-yl)butanoate
CID 165495609

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate (CID 165495989) is methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate is COC(=O)C(N)C(C)n1c(C)nc(Br)c1Br.
What is the InChIKey of methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate?
The InChIKey is UHJBWMZYRDOVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2N3O2/c1-4(6(12)9(15)16-3)14-5(2)13-7(10)8(14)11/h4,6H,12H2,1-3H3.
What are the key properties of methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate?
methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate has a molecular weight of 355.03 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4,5-dibromo-2-methylimidazol-1-yl)butanoate is sourced from PubChem (CID 165495989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).