4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid

C22H21FN2O5 — CID 7013740

IUPAC4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H21FN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,28,29)/t18-/m0/s1
InChIKeyAYIFVSYFSZZSMS-SFHVURJKSA-N
MW412.42 g/mol
LogP2.39
Rot. Bonds8

About 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid

4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 7013740) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID7013740
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H21FN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,28,29)/t18-/m0/s1
InChIKeyAYIFVSYFSZZSMS-SFHVURJKSA-N
XLogP2.39
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25045327
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)propanamide
CID 3121026
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23998801
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
3,3-dimethyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23743856
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-2-phenylacetamide
CID 23971007
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(2-phenylethyl)butanamide
CID 23743857
N-[2-(3-chlorophenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)butanamide
CID 23998873
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23915042
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid (CID 7013740) is 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is AYIFVSYFSZZSMS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,28,29)/t18-/m0/s1.
What are the key properties of 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid?
4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 412.42 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 7013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).