4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C17H20N4O5 — CID 167742462

IUPAC4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@@H](CO)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H20N4O5/c18-6-10(8-22)19-7-9-2-1-3-11-14(9)17(26)21(16(11)25)12-4-5-13(23)20-15(12)24/h1-3,10,12,19,22H,4-8,18H2,(H,20,23,24)/t10-,12?/m0/s1
InChIKeyOHOWDADNUNEFJQ-NUHJPDEHSA-N
MW360.37 g/mol
LogP-1.50
Rot. Bonds6

About 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167742462) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167742462
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@@H](CO)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H20N4O5/c18-6-10(8-22)19-7-9-2-1-3-11-14(9)17(26)21(16(11)25)12-4-5-13(23)20-15(12)24/h1-3,10,12,19,22H,4-8,18H2,(H,20,23,24)/t10-,12?/m0/s1
InChIKeyOHOWDADNUNEFJQ-NUHJPDEHSA-N
XLogP-1.50
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-aminohexan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723768
4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741064
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(methylamino)-3-phenylpropan-2-yl]amino]methyl]isoindole-1,3-dione
CID 167723133
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741043
4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
3-(aminomethyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-hydroxybenzamide
CID 169049479
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[(2R)-pyrrolidin-2-yl]ethylamino]methyl]isoindole-1,3-dione
CID 167734548
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167742462) is 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC[C@@H](CO)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OHOWDADNUNEFJQ-NUHJPDEHSA-N. The full InChI is InChI=1S/C17H20N4O5/c18-6-10(8-22)19-7-9-2-1-3-11-14(9)17(26)21(16(11)25)12-4-5-13(23)20-15(12)24/h1-3,10,12,19,22H,4-8,18H2,(H,20,23,24)/t10-,12?/m0/s1.
What are the key properties of 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 360.37 g/mol, XLogP of -1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167742462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).