4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid

C20H20N2O6 — CID 3365989

IUPAC4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1-c1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyQGNIWOMBWLQDRS-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.96
Rot. Bonds9

About 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid

4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid (PubChem CID 3365989) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
PubChem CID3365989
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1-c1ccccc1NC(=O)CCC(=O)O
InChIInChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyQGNIWOMBWLQDRS-UHFFFAOYSA-N
XLogP2.96
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid (CID 3365989) is 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccccc1-c1ccccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
The InChIKey is QGNIWOMBWLQDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-17(9-11-19(25)26)21-15-7-3-1-5-13(15)14-6-2-4-8-16(14)22-18(24)10-12-20(27)28/h1-8H,9-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid?
4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 3365989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).