3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C32H39FN2O3 — CID 11649283

IUPAC3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C32H39FN2O3/c1-3-4-5-6-7-11-31(36)35(2)23-26-9-8-10-27(20-26)29-18-14-24(15-19-32(37)38)21-30(29)34-22-25-12-16-28(33)17-13-25/h8-10,12-14,16-18,20-21,34H,3-7,11,15,19,22-23H2,1-2H3,(H,37,38)
InChIKeyHBFZNGZMKMKXKU-UHFFFAOYSA-N
MW518.67 g/mol
LogP7.44
Rot. Bonds15

About 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11649283) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11649283
Molecular FormulaC32H39FN2O3
Molecular Weight518.67 g/mol
Exact Mass518.29
IUPAC Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C32H39FN2O3/c1-3-4-5-6-7-11-31(36)35(2)23-26-9-8-10-27(20-26)29-18-14-24(15-19-32(37)38)21-30(29)34-22-25-12-16-28(33)17-13-25/h8-10,12-14,16-18,20-21,34H,3-7,11,15,19,22-23H2,1-2H3,(H,37,38)
InChIKeyHBFZNGZMKMKXKU-UHFFFAOYSA-N
XLogP7.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 57.44
H-Bond Donors ≤ 52
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 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11649283) is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is HBFZNGZMKMKXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-3-4-5-6-7-11-31(36)35(2)23-26-9-8-10-27(20-26)29-18-14-24(15-19-32(37)38)21-30(29)34-22-25-12-16-28(33)17-13-25/h8-10,12-14,16-18,20-21,34H,3-7,11,15,19,22-23H2,1-2H3,(H,37,38).
What are the key properties of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 518.67 g/mol, XLogP of 7.44, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11649283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).