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

C30H35FN2O3 — CID 11720116

IUPAC3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H35FN2O3/c1-3-4-5-9-29(34)33(2)21-24-7-6-8-25(18-24)27-16-12-22(13-17-30(35)36)19-28(27)32-20-23-10-14-26(31)15-11-23/h6-8,10-12,14-16,18-19,32H,3-5,9,13,17,20-21H2,1-2H3,(H,35,36)
InChIKeyMRSGVQIOCDEAIO-UHFFFAOYSA-N
MW490.62 g/mol
LogP6.66
Rot. Bonds13

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

3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11720116) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID11720116
Molecular FormulaC30H35FN2O3
Molecular Weight490.62 g/mol
Exact Mass490.26
IUPAC Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H35FN2O3/c1-3-4-5-9-29(34)33(2)21-24-7-6-8-25(18-24)27-16-12-22(13-17-30(35)36)19-28(27)32-20-23-10-14-26(31)15-11-23/h6-8,10-12,14-16,18-19,32H,3-5,9,13,17,20-21H2,1-2H3,(H,35,36)
InChIKeyMRSGVQIOCDEAIO-UHFFFAOYSA-N
XLogP6.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 56.66
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-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11720116) is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is MRSGVQIOCDEAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-3-4-5-9-29(34)33(2)21-24-7-6-8-25(18-24)27-16-12-22(13-17-30(35)36)19-28(27)32-20-23-10-14-26(31)15-11-23/h6-8,10-12,14-16,18-19,32H,3-5,9,13,17,20-21H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[3-[(4-fluorophenyl)methylamino]-4-[3-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 490.62 g/mol, XLogP of 6.66, 13 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-[[hexanoyl(methyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11720116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).