methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate

C12H14Br2N2O3 — CID 54863064

IUPACmethyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)CC(C)N
InChIInChI=1S/C12H14Br2N2O3/c1-6(15)3-10(17)16-11-8(12(18)19-2)4-7(13)5-9(11)14/h4-6H,3,15H2,1-2H3,(H,16,17)
InChIKeyLSNLUKRDZIGXHW-UHFFFAOYSA-N
MW394.06 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate

methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate (PubChem CID 54863064) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
PubChem CID54863064
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Namemethyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)CC(C)N
InChIInChI=1S/C12H14Br2N2O3/c1-6(15)3-10(17)16-11-8(12(18)19-2)4-7(13)5-9(11)14/h4-6H,3,15H2,1-2H3,(H,16,17)
InChIKeyLSNLUKRDZIGXHW-UHFFFAOYSA-N
XLogP2.67
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
CID 79473751
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate?
The IUPAC name of methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate (CID 54863064) is methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate.
What is the SMILES notation for methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate?
The canonical SMILES for methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)CC(C)N.
What is the InChIKey of methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate?
The InChIKey is LSNLUKRDZIGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-6(15)3-10(17)16-11-8(12(18)19-2)4-7(13)5-9(11)14/h4-6H,3,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate?
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate has a molecular weight of 394.06 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate is sourced from PubChem (CID 54863064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).