3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C13H16Br2N2O3 — CID 62851774

IUPAC3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZOYLPLLBZRYPFJ-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.79
Rot. Bonds5

About 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62851774) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62851774
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZOYLPLLBZRYPFJ-UHFFFAOYSA-N
XLogP3.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852293
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62851774) is 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is ZOYLPLLBZRYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62851774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).