3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid

C24H24FNO2 — CID 21098295

IUPAC3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C24H24FNO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28)
InChIKeyPMMIICYEHRHFQC-UHFFFAOYSA-N
MW377.46 g/mol
LogP5.60
Rot. Bonds8

About 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid

3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 21098295) has the molecular formula C24H24FNO2 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID21098295
Molecular FormulaC24H24FNO2
Molecular Weight377.46 g/mol
Exact Mass377.18
IUPAC Name3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(F)c1
InChIInChI=1S/C24H24FNO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28)
InChIKeyPMMIICYEHRHFQC-UHFFFAOYSA-N
XLogP5.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid (CID 21098295) is 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid is CC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is PMMIICYEHRHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO2/c1-18(20-11-6-3-7-12-20)26(17-19-9-4-2-5-10-19)23(16-24(27)28)21-13-8-14-22(25)15-21/h2-15,18,23H,16-17H2,1H3,(H,27,28).
What are the key properties of 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid?
3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 377.46 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(1-phenylethyl)amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 21098295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).