2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid

C25H30N2O4 — CID 76703673

IUPAC2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-9-12-23(28)26-20-14-13-19-17-27(24(29)21(19)16-20)22(25(30)31)15-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,22H,2-5,9,12,15,17H2,1H3,(H,26,28)(H,30,31)
InChIKeyPSOZZSVMYVESSA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.64
Rot. Bonds11

About 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid

2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid (PubChem CID 76703673) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
PubChem CID76703673
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-9-12-23(28)26-20-14-13-19-17-27(24(29)21(19)16-20)22(25(30)31)15-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,22H,2-5,9,12,15,17H2,1H3,(H,26,28)(H,30,31)
InChIKeyPSOZZSVMYVESSA-UHFFFAOYSA-N
XLogP4.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
CID 67065500
2-[5-(octanoylamino)-1,3-dioxoisoindol-2-yl]-3-phenylpropanoic acid
CID 76703678
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-[6-(decanoylamino)-9-oxofluoren-2-yl]decanamide
CID 171981229
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
formamide;N-phenylheptanamide
CID 143464966
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547

Frequently Asked Questions

What is the IUPAC name of 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid (CID 76703673) is 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid is CCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The InChIKey is PSOZZSVMYVESSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-3-4-5-9-12-23(28)26-20-14-13-19-17-27(24(29)21(19)16-20)22(25(30)31)15-18-10-7-6-8-11-18/h6-8,10-11,13-14,16,22H,2-5,9,12,15,17H2,1H3,(H,26,28)(H,30,31).
What are the key properties of 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid has a molecular weight of 422.53 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 76703673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).