2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid

C23H22FN3O5 — CID 18669268

IUPAC2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid
SMILESCCCNc1c(NC(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C23H22FN3O5/c1-2-11-25-18-19(21(29)20(18)28)27-17(23(31)32)12-13-3-9-16(10-4-13)26-22(30)14-5-7-15(24)8-6-14/h3-10,17,25,27H,2,11-12H2,1H3,(H,26,30)(H,31,32)
InChIKeyOJXHFMJCPJFPJK-UHFFFAOYSA-N
MW439.44 g/mol
LogP2.60
Rot. Bonds10

About 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid

2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 18669268) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid
PubChem CID18669268
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid
SMILESCCCNc1c(NC(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)C(=O)O)c(=O)c1=O
InChIInChI=1S/C23H22FN3O5/c1-2-11-25-18-19(21(29)20(18)28)27-17(23(31)32)12-13-3-9-16(10-4-13)26-22(30)14-5-7-15(24)8-6-14/h3-10,17,25,27H,2,11-12H2,1H3,(H,26,30)(H,31,32)
InChIKeyOJXHFMJCPJFPJK-UHFFFAOYSA-N
XLogP2.60
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid (CID 18669268) is 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid is CCCNc1c(NC(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)C(=O)O)c(=O)c1=O.
What is the InChIKey of 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is OJXHFMJCPJFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-2-11-25-18-19(21(29)20(18)28)27-17(23(31)32)12-13-3-9-16(10-4-13)26-22(30)14-5-7-15(24)8-6-14/h3-10,17,25,27H,2,11-12H2,1H3,(H,26,30)(H,31,32).
What are the key properties of 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid?
2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 439.44 g/mol, XLogP of 2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dioxo-2-(propylamino)cyclobuten-1-yl]amino]-3-[4-[(4-fluorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 18669268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).