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

C13H16Br2N2O3 — CID 82688853

IUPAC5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-6-9(14)3-4-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLKUGXMPSZUFEBR-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.83
Rot. Bonds6

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

5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 82688853) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID82688853
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Nc1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-6-9(14)3-4-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLKUGXMPSZUFEBR-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

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Related Compounds

5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840
5-[(2-bromo-4-chlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014613
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
4-methyl-5-[(2-propylphenyl)carbamoylamino]pentanoic acid
CID 82014748
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
5-[(2-methoxy-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82014553
5-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 82684044
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
5-[(4-bromo-3-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 114103351
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid (CID 82688853) is 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Nc1cc(Br)ccc1Br.
What is the InChIKey of 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is LKUGXMPSZUFEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-8(2-5-12(18)19)7-16-13(20)17-11-6-9(14)3-4-10(11)15/h3-4,6,8H,2,5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid?
5-[(2,5-dibromophenyl)carbamoylamino]-4-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-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 82688853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).