4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

C11H11Br3N2O3 — CID 61184998

IUPAC4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3N2O3/c12-6-4-7(13)10(8(14)5-6)16-11(19)15-3-1-2-9(17)18/h4-5H,1-3H2,(H,17,18)(H2,15,16,19)
InChIKeyMRHUAERZROXGIO-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.96
Rot. Bonds5

About 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (PubChem CID 61184998) has the molecular formula C11H11Br3N2O3 and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
PubChem CID61184998
Molecular FormulaC11H11Br3N2O3
Molecular Weight458.93 g/mol
Exact Mass455.83
IUPAC Name4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C11H11Br3N2O3/c12-6-4-7(13)10(8(14)5-6)16-11(19)15-3-1-2-9(17)18/h4-5H,1-3H2,(H,17,18)(H2,15,16,19)
InChIKeyMRHUAERZROXGIO-UHFFFAOYSA-N
XLogP3.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 80540718
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (CID 61184998) is 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The InChIKey is MRHUAERZROXGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br3N2O3/c12-6-4-7(13)10(8(14)5-6)16-11(19)15-3-1-2-9(17)18/h4-5H,1-3H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid has a molecular weight of 458.93 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61184998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).