4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H16Br2N2O4 — CID 66001604

IUPAC4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(Br)c(NC(=O)NCC(C)(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C13H16Br2N2O4/c1-7-3-8(14)11(9(15)4-7)17-12(20)16-6-13(2,21)5-10(18)19/h3-4,21H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOIMYLXJFGZTKCC-UHFFFAOYSA-N
MW424.09 g/mol
LogP2.87
Rot. Bonds5

About 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001604) has the molecular formula C13H16Br2N2O4 and a molecular weight of 424.09 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001604
Molecular FormulaC13H16Br2N2O4
Molecular Weight424.09 g/mol
Exact Mass421.95
IUPAC Name4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(Br)c(NC(=O)NCC(C)(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C13H16Br2N2O4/c1-7-3-8(14)11(9(15)4-7)17-12(20)16-6-13(2,21)5-10(18)19/h3-4,21H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyOIMYLXJFGZTKCC-UHFFFAOYSA-N
XLogP2.87
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
1-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 115569894
1-tert-butyl-3-(2,6-dibromo-4-methylphenyl)urea
CID 113218257
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002345
4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
N-(2,6-dibromo-4-methylphenyl)-2,2-dimethylpropanamide
CID 60629516
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003381

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66001604) is 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is Cc1cc(Br)c(NC(=O)NCC(C)(O)CC(=O)O)c(Br)c1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is OIMYLXJFGZTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O4/c1-7-3-8(14)11(9(15)4-7)17-12(20)16-6-13(2,21)5-10(18)19/h3-4,21H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 424.09 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).