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

C29H34FN3O3 — CID 11598960

IUPAC3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H34FN3O3/c1-3-4-5-17-31-29(36)33(2)25-8-6-7-23(19-25)26-15-11-21(12-16-28(34)35)18-27(26)32-20-22-9-13-24(30)14-10-22/h6-11,13-15,18-19,32H,3-5,12,16-17,20H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyCBUNZUUAYZCWJO-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.46
Rot. Bonds12

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

3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11598960) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11598960
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C29H34FN3O3/c1-3-4-5-17-31-29(36)33(2)25-8-6-7-23(19-25)26-15-11-21(12-16-28(34)35)18-27(26)32-20-22-9-13-24(30)14-10-22/h6-11,13-15,18-19,32H,3-5,12,16-17,20H2,1-2H3,(H,31,36)(H,34,35)
InChIKeyCBUNZUUAYZCWJO-UHFFFAOYSA-N
XLogP6.46
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.46
H-Bond Donors ≤ 53
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(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11598960) is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is CBUNZUUAYZCWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-3-4-5-17-31-29(36)33(2)25-8-6-7-23(19-25)26-15-11-21(12-16-28(34)35)18-27(26)32-20-22-9-13-24(30)14-10-22/h6-11,13-15,18-19,32H,3-5,12,16-17,20H2,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
3-[3-[(4-fluorophenyl)methylamino]-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 491.61 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 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(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).