2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

C22H21FN2O5 — CID 7959031

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21FN2O5/c1-13(2)18(24-19(26)16-9-5-6-10-17(16)23)22(29)30-12-11-25-20(27)14-7-3-4-8-15(14)21(25)28/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyFTIIXFHOFOANSO-SFHVURJKSA-N
MW412.42 g/mol
LogP2.42
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7959031) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID7959031
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21FN2O5/c1-13(2)18(24-19(26)16-9-5-6-10-17(16)23)22(29)30-12-11-25-20(27)14-7-3-4-8-15(14)21(25)28/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyFTIIXFHOFOANSO-SFHVURJKSA-N
XLogP2.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Phthalimidobutyrolactone
CID 2783926
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
Diethyl phthalimidomalonate
CID 79760
2-(2-methoxyethyl)-3-oxo-N-(2-phenylethyl)isoindoline-4-carboxamide
CID 20855922
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
Methyl 2-phthalimidoacetate
CID 277790
2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 973483
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
4-(1,3-dioxoisoindol-2-yl)-N-(2-methylcyclohexyl)butanamide
CID 4779528
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 7959031) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is FTIIXFHOFOANSO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-13(2)18(24-19(26)16-9-5-6-10-17(16)23)22(29)30-12-11-25-20(27)14-7-3-4-8-15(14)21(25)28/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 412.42 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7959031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).