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

C14H16N2O6 — CID 788877

IUPAC4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyAQHNKERKYOTYAN-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.29
Rot. Bonds8

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

4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid (PubChem CID 788877) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid
PubChem CID788877
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C14H16N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
InChIKeyAQHNKERKYOTYAN-UHFFFAOYSA-N
XLogP1.29
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid (CID 788877) is 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid?
The InChIKey is AQHNKERKYOTYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-11(5-7-13(19)20)15-9-1-2-10(4-3-9)16-12(18)6-8-14(21)22/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22).
What are the key properties of 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid?
4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropanoylamino)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 788877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).