3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid

C12H12Br3NO3 — CID 62965220

IUPAC3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H12Br3NO3/c1-6(3-11(18)19)2-10(17)16-12-8(14)4-7(13)5-9(12)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyAXWPWWHFVVXPOI-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.41
Rot. Bonds5

About 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid

3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid (PubChem CID 62965220) has the molecular formula C12H12Br3NO3 and a molecular weight of 457.94 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
PubChem CID62965220
Molecular FormulaC12H12Br3NO3
Molecular Weight457.94 g/mol
Exact Mass454.84
IUPAC Name3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H12Br3NO3/c1-6(3-11(18)19)2-10(17)16-12-8(14)4-7(13)5-9(12)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyAXWPWWHFVVXPOI-UHFFFAOYSA-N
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
4-hydroxy-N-(2,4,6-tribromophenyl)pentanamide
CID 79201496
5-(2-bromo-5-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 81264315
3-(propan-2-ylamino)-N-(2,4,6-tribromophenyl)propanamide
CID 60854870
5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
CID 62964590
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
N,N'-bis(2,4,6-tribromophenyl)oxamide
CID 89438715
5-[(3-bromo-4-methylphenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 63334744
5-[(3,5-dibromopyrazin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 114074005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid (CID 62965220) is 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid is CC(CC(=O)O)CC(=O)Nc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid?
The InChIKey is AXWPWWHFVVXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3NO3/c1-6(3-11(18)19)2-10(17)16-12-8(14)4-7(13)5-9(12)15/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid?
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid has a molecular weight of 457.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid is sourced from PubChem (CID 62965220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).