2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid

C21H19FN2O5 — CID 53215778

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(CC(=O)NC(Cc1ccc(F)cc1)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19FN2O5/c1-12(24-19(26)15-4-2-3-5-16(15)20(24)27)10-18(25)23-17(21(28)29)11-13-6-8-14(22)9-7-13/h2-9,12,17H,10-11H2,1H3,(H,23,25)(H,28,29)
InChIKeyHIFTZXZLKAXSPR-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.01
Rot. Bonds7

About 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid

2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 53215778) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID53215778
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(CC(=O)NC(Cc1ccc(F)cc1)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19FN2O5/c1-12(24-19(26)15-4-2-3-5-16(15)20(24)27)10-18(25)23-17(21(28)29)11-13-6-8-14(22)9-7-13/h2-9,12,17H,10-11H2,1H3,(H,23,25)(H,28,29)
InChIKeyHIFTZXZLKAXSPR-UHFFFAOYSA-N
XLogP2.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
2-[1-(4-phenylphenyl)propan-2-yl]isoindole-1,3-dione
CID 14368628
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
(2S)-3-[4-(4-fluorophenyl)phenyl]-2-(methylamino)propanoic acid
CID 162376814
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid (CID 53215778) is 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid is CC(CC(=O)NC(Cc1ccc(F)cc1)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is HIFTZXZLKAXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-12(24-19(26)15-4-2-3-5-16(15)20(24)27)10-18(25)23-17(21(28)29)11-13-6-8-14(22)9-7-13/h2-9,12,17H,10-11H2,1H3,(H,23,25)(H,28,29).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 398.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 53215778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).