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

C14H11Br4NO4 — CID 1179770

IUPAC(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/t5-/m0/s1
InChIKeyCJYNFBNGCWLKLL-YFKPBYRVSA-N
MW576.86 g/mol
LogP4.83
Rot. Bonds4

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

(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 1179770) has the molecular formula C14H11Br4NO4 and a molecular weight of 576.86 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID1179770
Molecular FormulaC14H11Br4NO4
Molecular Weight576.86 g/mol
Exact Mass572.74
IUPAC Name(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/t5-/m0/s1
InChIKeyCJYNFBNGCWLKLL-YFKPBYRVSA-N
XLogP4.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.86
LogP ≤ 54.83
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

4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179782
(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1178579
3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 2837511
4,5,6,7-tetrabromo-2-[1-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)ethyl]isoindole-1,3-dione
CID 54107511
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 3952205
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoic acid
CID 3297141
(2S)-2-(2,5-dioxoimidazolidin-1-yl)-4-methylpentanoic acid
CID 69108752
2-(2,5-dioxoimidazolidin-1-yl)-4-methylpentanoic acid
CID 22390018

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (CID 1179770) is (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is CC(C)C[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is CJYNFBNGCWLKLL-YFKPBYRVSA-N. The full InChI is InChI=1S/C14H11Br4NO4/c1-4(2)3-5(14(22)23)19-12(20)6-7(13(19)21)9(16)11(18)10(17)8(6)15/h4-5H,3H2,1-2H3,(H,22,23)/t5-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 576.86 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 1179770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).