(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid

C13H9Br4NO4 — CID 1178579

IUPAC(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyXSEFCGJJKJUDAS-SNVBAGLBSA-N
MW562.83 g/mol
LogP4.44
Rot. Bonds3

About (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid

(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 1178579) has the molecular formula C13H9Br4NO4 and a molecular weight of 562.83 g/mol. Its IUPAC name is (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID1178579
Molecular FormulaC13H9Br4NO4
Molecular Weight562.83 g/mol
Exact Mass558.73
IUPAC Name(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)/t10-/m1/s1
InChIKeyXSEFCGJJKJUDAS-SNVBAGLBSA-N
XLogP4.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.83
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 2837511
3-methyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 167096416
(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179782
2-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
CID 3281789
(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1179759
(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
CID 125037411
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
CID 99941926
(2R)-2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbutanoic acid
CID 67918001

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid (CID 1178579) is (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid is CC(C)[C@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is XSEFCGJJKJUDAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H9Br4NO4/c1-3(2)10(13(21)22)18-11(19)4-5(12(18)20)7(15)9(17)8(16)6(4)14/h3,10H,1-2H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid?
(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 562.83 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 1178579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).