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

C23H26N2O4 — CID 67065500

IUPAC2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C23H26N2O4/c1-2-3-5-10-21(26)24-18-12-11-17-15-25(22(27)19(17)14-18)20(23(28)29)13-16-8-6-4-7-9-16/h4,6-9,11-12,14,20H,2-3,5,10,13,15H2,1H3,(H,24,26)(H,28,29)
InChIKeyDIASPGYHALECIZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.86
Rot. Bonds9

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

2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid (PubChem CID 67065500) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
PubChem CID67065500
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
SMILESCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C23H26N2O4/c1-2-3-5-10-21(26)24-18-12-11-17-15-25(22(27)19(17)14-18)20(23(28)29)13-16-8-6-4-7-9-16/h4,6-9,11-12,14,20H,2-3,5,10,13,15H2,1H3,(H,24,26)(H,28,29)
InChIKeyDIASPGYHALECIZ-UHFFFAOYSA-N
XLogP3.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.86
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-(octanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid
CID 76703673
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
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
formamide;N-phenylheptanamide
CID 143464966
N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905614
N-(1,3-dioxo-4H-isochromen-7-yl)pentanamide
CID 25180451
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid (CID 67065500) is 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid is CCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C(Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
The InChIKey is DIASPGYHALECIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-3-5-10-21(26)24-18-12-11-17-15-25(22(27)19(17)14-18)20(23(28)29)13-16-8-6-4-7-9-16/h4,6-9,11-12,14,20H,2-3,5,10,13,15H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid?
2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hexanoylamino)-3-oxo-1H-isoindol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67065500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).