methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate

C13H15Br2NO3 — CID 114370220

IUPACmethyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Br)ccc1Br)C(C)C
InChIInChI=1S/C13H15Br2NO3/c1-7(2)11(13(18)19-3)16-12(17)9-6-8(14)4-5-10(9)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyWYFVEFDBLAEFJO-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate

methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate (PubChem CID 114370220) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
PubChem CID114370220
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Namemethyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Br)ccc1Br)C(C)C
InChIInChI=1S/C13H15Br2NO3/c1-7(2)11(13(18)19-3)16-12(17)9-6-8(14)4-5-10(9)15/h4-7,11H,1-3H3,(H,16,17)
InChIKeyWYFVEFDBLAEFJO-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
2,5-dibromo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 114372008
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
methyl 3-[(2,5-dibromobenzoyl)amino]-2-hydroxypropanoate
CID 104920530
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate (CID 114370220) is methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(Br)ccc1Br)C(C)C.
What is the InChIKey of methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is WYFVEFDBLAEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-7(2)11(13(18)19-3)16-12(17)9-6-8(14)4-5-10(9)15/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 393.08 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 114370220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).