2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid

C25H28N2O5 — CID 76703678

IUPAC2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2=O
InChIInChI=1S/C25H28N2O5/c1-2-3-4-5-9-12-22(28)26-18-13-14-19-20(16-18)24(30)27(23(19)29)21(25(31)32)15-17-10-7-6-8-11-17/h6-8,10-11,13-14,16,21H,2-5,9,12,15H2,1H3,(H,26,28)(H,31,32)
InChIKeyYHGDRPDMSXLJIV-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.28
Rot. Bonds11

About 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid

2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid (PubChem CID 76703678) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid
PubChem CID76703678
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2=O
InChIInChI=1S/C25H28N2O5/c1-2-3-4-5-9-12-22(28)26-18-13-14-19-20(16-18)24(30)27(23(19)29)21(25(31)32)15-17-10-7-6-8-11-17/h6-8,10-11,13-14,16,21H,2-5,9,12,15H2,1H3,(H,26,28)(H,31,32)
InChIKeyYHGDRPDMSXLJIV-UHFFFAOYSA-N
XLogP4.28
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
CID 76703673
2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
CID 67065500
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenylpropanamide
CID 55943302
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552

Frequently Asked Questions

What is the IUPAC name of 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid (CID 76703678) is 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid is CCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2=O.
What is the InChIKey of 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid?
The InChIKey is YHGDRPDMSXLJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-3-4-5-9-12-22(28)26-18-13-14-19-20(16-18)24(30)27(23(19)29)21(25(31)32)15-17-10-7-6-8-11-17/h6-8,10-11,13-14,16,21H,2-5,9,12,15H2,1H3,(H,26,28)(H,31,32).
What are the key properties of 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid?
2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid has a molecular weight of 436.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 76703678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).