(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal

C13H14N2O4 — CID 145481860

IUPAC(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
SMILESNC(O)CC[C@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c14-11(17)6-5-8(7-16)15-12(18)9-3-1-2-4-10(9)13(15)19/h1-4,7-8,11,17H,5-6,14H2/t8-,11?/m1/s1
InChIKeyDKPIBYQWSYGYPQ-RZZZFEHKSA-N
MW262.26 g/mol
LogP-0.09
Rot. Bonds5

About (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal

(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal (PubChem CID 145481860) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal.

Molecular Properties

Compound Name(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
PubChem CID145481860
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
SMILESNC(O)CC[C@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O4/c14-11(17)6-5-8(7-16)15-12(18)9-3-1-2-4-10(9)13(15)19/h1-4,7-8,11,17H,5-6,14H2/t8-,11?/m1/s1
InChIKeyDKPIBYQWSYGYPQ-RZZZFEHKSA-N
XLogP-0.09
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
CID 101356122
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
CID 43753207
4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 166921461

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal?
The IUPAC name of (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal (CID 145481860) is (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal.
What is the SMILES notation for (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal?
The canonical SMILES for (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal is NC(O)CC[C@H](C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal?
The InChIKey is DKPIBYQWSYGYPQ-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-11(17)6-5-8(7-16)15-12(18)9-3-1-2-4-10(9)13(15)19/h1-4,7-8,11,17H,5-6,14H2/t8-,11?/m1/s1.
What are the key properties of (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal?
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal has a molecular weight of 262.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal is sourced from PubChem (CID 145481860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).