4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid

C14H15NO7 — CID 868621

IUPAC4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H15NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySVFLBICTLAHTAV-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.06
Rot. Bonds6

About 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid

4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid (PubChem CID 868621) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid
PubChem CID868621
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H15NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySVFLBICTLAHTAV-UHFFFAOYSA-N
XLogP1.06
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic 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 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid (CID 868621) is 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid?
The InChIKey is SVFLBICTLAHTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid?
4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid has a molecular weight of 309.27 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 868621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).