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

C13H8Br4N2O5 — CID 1179782

IUPAC(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H8Br4N2O5/c14-7-5-6(8(15)10(17)9(7)16)12(22)19(11(5)21)3(13(23)24)1-2-4(18)20/h3H,1-2H2,(H2,18,20)(H,23,24)/t3-/m0/s1
InChIKeyPIKVWMZLWUYYED-VKHMYHEASA-N
MW591.83 g/mol
LogP3.05
Rot. Bonds5

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

(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 1179782) has the molecular formula C13H8Br4N2O5 and a molecular weight of 591.83 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID1179782
Molecular FormulaC13H8Br4N2O5
Molecular Weight591.83 g/mol
Exact Mass587.72
IUPAC Name(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H8Br4N2O5/c14-7-5-6(8(15)10(17)9(7)16)12(22)19(11(5)21)3(13(23)24)1-2-4(18)20/h3H,1-2H2,(H2,18,20)(H,23,24)/t3-/m0/s1
InChIKeyPIKVWMZLWUYYED-VKHMYHEASA-N
XLogP3.05
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.83
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770
5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
CID 21250930
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-amino-5-oxopentanoic acid
CID 104962783
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
(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-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate
CID 53451398
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
(2S)-2-[3-[(1S)-4-amino-1-carboxy-4-oxobutyl]-2-oxoimidazolidin-1-yl]pentanedioic acid
CID 126702607
2-(1,3-dioxobenzo[e]isoindol-2-yl)pentanediamide
CID 142676185
5-amino-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841601

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid (CID 1179782) is (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is NC(=O)CC[C@@H](C(=O)O)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is PIKVWMZLWUYYED-VKHMYHEASA-N. The full InChI is InChI=1S/C13H8Br4N2O5/c14-7-5-6(8(15)10(17)9(7)16)12(22)19(11(5)21)3(13(23)24)1-2-4(18)20/h3H,1-2H2,(H2,18,20)(H,23,24)/t3-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid?
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 591.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 1179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).