3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid

C30H28FN3O4 — CID 10279326

IUPAC3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(OCCCNc2ccccn2)cc1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C30H28FN3O4/c31-25-6-3-5-24(19-25)21-8-10-22(11-9-21)27(20-29(35)36)34-30(37)23-12-14-26(15-13-23)38-18-4-17-33-28-7-1-2-16-32-28/h1-3,5-16,19,27H,4,17-18,20H2,(H,32,33)(H,34,37)(H,35,36)
InChIKeyACGUYFXQPOUCOD-UHFFFAOYSA-N
MW513.57 g/mol
LogP5.71
Rot. Bonds12

About 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid

3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid (PubChem CID 10279326) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid
PubChem CID10279326
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(OCCCNc2ccccn2)cc1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C30H28FN3O4/c31-25-6-3-5-24(19-25)21-8-10-22(11-9-21)27(20-29(35)36)34-30(37)23-12-14-26(15-13-23)38-18-4-17-33-28-7-1-2-16-32-28/h1-3,5-16,19,27H,4,17-18,20H2,(H,32,33)(H,34,37)(H,35,36)
InChIKeyACGUYFXQPOUCOD-UHFFFAOYSA-N
XLogP5.71
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic 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 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid (CID 10279326) is 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(OCCCNc2ccccn2)cc1)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid?
The InChIKey is ACGUYFXQPOUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c31-25-6-3-5-24(19-25)21-8-10-22(11-9-21)27(20-29(35)36)34-30(37)23-12-14-26(15-13-23)38-18-4-17-33-28-7-1-2-16-32-28/h1-3,5-16,19,27H,4,17-18,20H2,(H,32,33)(H,34,37)(H,35,36).
What are the key properties of 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid?
3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid has a molecular weight of 513.57 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)phenyl]-3-[[4-[3-(pyridin-2-ylamino)propoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10279326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).