3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid

C29H31F3N2O4 — CID 135263848

About 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 135263848) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 135263848
• Molecular Formula: C29H31F3N2O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CCCOCC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C29H31F3N2O4/c1-2-17-38-19-26(34-25-13-9-23(10-14-25)28(37)33-16-15-27(35)36)18-20-3-5-21(6-4-20)22-7-11-24(12-8-22)29(30,31)32/h3-14,26,34H,2,15-19H2,1H3,(H,33,37)(H,35,36)
• InChIKey: VIRBEUQCOKUROM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid (CID 135263848) is 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid is CCCOCC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is VIRBEUQCOKUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-2-17-38-19-26(34-25-13-9-23(10-14-25)28(37)33-16-15-27(35)36)18-20-3-5-21(6-4-20)22-7-11-24(12-8-22)29(30,31)32/h3-14,26,34H,2,15-19H2,1H3,(H,33,37)(H,35,36).

What are the key properties of 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 528.57 g/mol, XLogP of 6.03, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-propoxy-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 135263848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).