3,4-bis(butanoylamino)benzoic acid

C15H20N2O4 — CID 774749

IUPAC3,4-bis(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC
InChIInChI=1S/C15H20N2O4/c1-3-5-13(18)16-11-8-7-10(15(20)21)9-12(11)17-14(19)6-4-2/h7-9H,3-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyNPDGMVGDYZBKTG-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.86
Rot. Bonds7

About 3,4-bis(butanoylamino)benzoic acid

3,4-bis(butanoylamino)benzoic acid (PubChem CID 774749) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3,4-bis(butanoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-bis(butanoylamino)benzoic acid
PubChem CID774749
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3,4-bis(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC
InChIInChI=1S/C15H20N2O4/c1-3-5-13(18)16-11-8-7-10(15(20)21)9-12(11)17-14(19)6-4-2/h7-9H,3-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyNPDGMVGDYZBKTG-UHFFFAOYSA-N
XLogP2.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(butanoylamino)benzoic acid?
The IUPAC name of 3,4-bis(butanoylamino)benzoic acid (CID 774749) is 3,4-bis(butanoylamino)benzoic acid.
What is the SMILES notation for 3,4-bis(butanoylamino)benzoic acid?
The canonical SMILES for 3,4-bis(butanoylamino)benzoic acid is CCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCC.
What is the InChIKey of 3,4-bis(butanoylamino)benzoic acid?
The InChIKey is NPDGMVGDYZBKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-5-13(18)16-11-8-7-10(15(20)21)9-12(11)17-14(19)6-4-2/h7-9H,3-6H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,4-bis(butanoylamino)benzoic acid?
3,4-bis(butanoylamino)benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(butanoylamino)benzoic acid is sourced from PubChem (CID 774749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).