2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid

C13H16Br2N2O3 — CID 107601814

IUPAC2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBQBXNVUFSULNNQ-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.98
Rot. Bonds5

About 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 107601814) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID107601814
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBQBXNVUFSULNNQ-UHFFFAOYSA-N
XLogP3.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[(2,3-difluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804061
2-ethyl-2-[(2-iodophenyl)carbamoylamino]butanoic acid
CID 79804632
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
N-(2,6-dibromophenyl)propanamide
CID 103863189
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid
CID 107601726
2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
CID 67885235
1-(2,6-dibromophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 107598645
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 107601814) is 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1c(Br)cccc1Br)C(=O)O.
What is the InChIKey of 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is BQBXNVUFSULNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-3-13(4-2,11(18)19)17-12(20)16-10-8(14)6-5-7-9(10)15/h5-7H,3-4H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 107601814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).