2-benzamido-2-phenyloctanedioic acid

C21H23NO5 — CID 166440904

IUPAC2-benzamido-2-phenyloctanedioic acid
SMILESO=C(O)CCCCCC(NC(=O)c1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO5/c23-18(24)14-8-3-9-15-21(20(26)27,17-12-6-2-7-13-17)22-19(25)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyZTEMJRDQNOFRPN-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.43
Rot. Bonds10

About 2-benzamido-2-phenyloctanedioic acid

2-benzamido-2-phenyloctanedioic acid (PubChem CID 166440904) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-benzamido-2-phenyloctanedioic acid.

Molecular Properties

Compound Name2-benzamido-2-phenyloctanedioic acid
PubChem CID166440904
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-benzamido-2-phenyloctanedioic acid
SMILESO=C(O)CCCCCC(NC(=O)c1ccccc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C21H23NO5/c23-18(24)14-8-3-9-15-21(20(26)27,17-12-6-2-7-13-17)22-19(25)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyZTEMJRDQNOFRPN-UHFFFAOYSA-N
XLogP3.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzamido-2-phenyloctanedioic 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 2-benzamido-2-phenyloctanedioic acid?
The IUPAC name of 2-benzamido-2-phenyloctanedioic acid (CID 166440904) is 2-benzamido-2-phenyloctanedioic acid.
What is the SMILES notation for 2-benzamido-2-phenyloctanedioic acid?
The canonical SMILES for 2-benzamido-2-phenyloctanedioic acid is O=C(O)CCCCCC(NC(=O)c1ccccc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-2-phenyloctanedioic acid?
The InChIKey is ZTEMJRDQNOFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c23-18(24)14-8-3-9-15-21(20(26)27,17-12-6-2-7-13-17)22-19(25)16-10-4-1-5-11-16/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-benzamido-2-phenyloctanedioic acid?
2-benzamido-2-phenyloctanedioic acid has a molecular weight of 369.42 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-phenyloctanedioic acid is sourced from PubChem (CID 166440904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).