4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid

C11H11Br2N3O4 — CID 107601699

IUPAC4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C11H11Br2N3O4/c12-5-2-1-3-6(13)9(5)16-11(20)15-7(10(18)19)4-8(14)17/h1-3,7H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyPSAURUFWKMDURP-UHFFFAOYSA-N
MW409.03 g/mol
LogP1.66
Rot. Bonds5

About 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 107601699) has the molecular formula C11H11Br2N3O4 and a molecular weight of 409.03 g/mol. Its IUPAC name is 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID107601699
Molecular FormulaC11H11Br2N3O4
Molecular Weight409.03 g/mol
Exact Mass406.91
IUPAC Name4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c(Br)cccc1Br)C(=O)O
InChIInChI=1S/C11H11Br2N3O4/c12-5-2-1-3-6(13)9(5)16-11(20)15-7(10(18)19)4-8(14)17/h1-3,7H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyPSAURUFWKMDURP-UHFFFAOYSA-N
XLogP1.66
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.03
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
4-amino-2-[(2-aminophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61404827

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid (CID 107601699) is 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)Nc1c(Br)cccc1Br)C(=O)O.
What is the InChIKey of 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is PSAURUFWKMDURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O4/c12-5-2-1-3-6(13)9(5)16-11(20)15-7(10(18)19)4-8(14)17/h1-3,7H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 409.03 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107601699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).