5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid

C13H16Br2N2O3 — CID 104686390

IUPAC5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKBFQQPRZJZKGGV-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.83
Rot. Bonds6

About 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid

5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686390) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686390
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)Nc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyKBFQQPRZJZKGGV-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
1-(2,4-dibromophenyl)-3-[(2S)-2-hydroxypropyl]urea
CID 51944658
5-amino-N-(2,4-dibromophenyl)-2-methylpentanamide
CID 113440855
1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 80540718
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
5-[(2-chloro-5-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 107627773
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686390) is 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)Nc1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is KBFQQPRZJZKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-8(12(18)19)3-2-6-16-13(20)17-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).