4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid

C20H22N2O4 — CID 90656009

IUPAC4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid
SMILESCCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-14-9-11-15(12-10-14)19(25)22-17-7-4-3-6-16(17)20(26)21-13-5-8-18(23)24/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyPSDFBPHSZJSDLT-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.10
Rot. Bonds8

About 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid

4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid (PubChem CID 90656009) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid
PubChem CID90656009
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid
SMILESCCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-14-9-11-15(12-10-14)19(25)22-17-7-4-3-6-16(17)20(26)21-13-5-8-18(23)24/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyPSDFBPHSZJSDLT-UHFFFAOYSA-N
XLogP3.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid (CID 90656009) is 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid is CCc1ccc(C(=O)Nc2ccccc2C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid?
The InChIKey is PSDFBPHSZJSDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-14-9-11-15(12-10-14)19(25)22-17-7-4-3-6-16(17)20(26)21-13-5-8-18(23)24/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid?
4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-ethylbenzoyl)amino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 90656009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).