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

C12H13Br3N2O3 — CID 79799059

IUPAC2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H13Br3N2O3/c1-3-12(2,10(18)19)17-11(20)16-9-7(14)4-6(13)5-8(9)15/h4-5H,3H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyNOZGBEZCEBUXFG-UHFFFAOYSA-N
MW472.96 g/mol
LogP4.35
Rot. Bonds4

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

2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (PubChem CID 79799059) has the molecular formula C12H13Br3N2O3 and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
PubChem CID79799059
Molecular FormulaC12H13Br3N2O3
Molecular Weight472.96 g/mol
Exact Mass469.85
IUPAC Name2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H13Br3N2O3/c1-3-12(2,10(18)19)17-11(20)16-9-7(14)4-6(13)5-8(9)15/h4-5H,3H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyNOZGBEZCEBUXFG-UHFFFAOYSA-N
XLogP4.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
CID 107642257
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
2-[(2,4-dimethyl-3-pyridinyl)carbamoylamino]-2-methylbutanoic acid
CID 112741948
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79710519
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (CID 79799059) is 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is CCC(C)(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The InChIKey is NOZGBEZCEBUXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2O3/c1-3-12(2,10(18)19)17-11(20)16-9-7(14)4-6(13)5-8(9)15/h4-5H,3H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid has a molecular weight of 472.96 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79799059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).