3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid

C17H20FN3O5 — CID 170059701

IUPAC3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C17H20FN3O5/c1-2-13(16(25)20-12(6-15(23)24)14(22)7-18)21-8-9-3-4-10(19)5-11(9)17(21)26/h3-5,12-13H,2,6-8,19H2,1H3,(H,20,25)(H,23,24)
InChIKeyXQZFXMMFHWMOQP-UHFFFAOYSA-N
MW365.36 g/mol
LogP0.50
Rot. Bonds8

About 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid

3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid (PubChem CID 170059701) has the molecular formula C17H20FN3O5 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid
PubChem CID170059701
Molecular FormulaC17H20FN3O5
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C17H20FN3O5/c1-2-13(16(25)20-12(6-15(23)24)14(22)7-18)21-8-9-3-4-10(19)5-11(9)17(21)26/h3-5,12-13H,2,6-8,19H2,1H3,(H,20,25)(H,23,24)
InChIKeyXQZFXMMFHWMOQP-UHFFFAOYSA-N
XLogP0.50
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid (CID 170059701) is 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)CF)N1Cc2ccc(N)cc2C1=O.
What is the InChIKey of 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is XQZFXMMFHWMOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5/c1-2-13(16(25)20-12(6-15(23)24)14(22)7-18)21-8-9-3-4-10(19)5-11(9)17(21)26/h3-5,12-13H,2,6-8,19H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid?
3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 365.36 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-3-oxo-1H-isoindol-2-yl)butanoylamino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 170059701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).