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

C31H38FN3O3 — CID 11512382

IUPAC3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C31H38FN3O3/c1-3-4-5-6-7-19-33-31(38)35(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(36)37)20-29(28)34-22-24-11-15-26(32)16-12-24/h8-13,15-17,20-21,34H,3-7,14,18-19,22H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyYQFWGLAMCVWLTI-UHFFFAOYSA-N
MW519.66 g/mol
LogP7.24
Rot. Bonds14

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

3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11512382) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11512382
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Name3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1
InChIInChI=1S/C31H38FN3O3/c1-3-4-5-6-7-19-33-31(38)35(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(36)37)20-29(28)34-22-24-11-15-26(32)16-12-24/h8-13,15-17,20-21,34H,3-7,14,18-19,22H2,1-2H3,(H,33,38)(H,36,37)
InChIKeyYQFWGLAMCVWLTI-UHFFFAOYSA-N
XLogP7.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 57.24
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-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 11512382) is 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)O)cc2NCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is YQFWGLAMCVWLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-3-4-5-6-7-19-33-31(38)35(2)27-10-8-9-25(21-27)28-17-13-23(14-18-30(36)37)20-29(28)34-22-24-11-15-26(32)16-12-24/h8-13,15-17,20-21,34H,3-7,14,18-19,22H2,1-2H3,(H,33,38)(H,36,37).
What are the key properties of 3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
3-[3-[(4-fluorophenyl)methylamino]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 519.66 g/mol, XLogP of 7.24, 14 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-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11512382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).