3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid

C30H28FNO2 — CID 135366911

IUPAC3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C30H28FNO2/c1-22(24-13-7-3-8-14-24)32(21-23-11-5-2-6-12-23)29(20-30(33)34)26-17-18-28(31)27(19-26)25-15-9-4-10-16-25/h2-19,22,29H,20-21H2,1H3,(H,33,34)
InChIKeyHFVXBMSQZUPOPO-UHFFFAOYSA-N
MW453.56 g/mol
LogP7.27
Rot. Bonds9

About 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid

3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid (PubChem CID 135366911) has the molecular formula C30H28FNO2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
PubChem CID135366911
Molecular FormulaC30H28FNO2
Molecular Weight453.56 g/mol
Exact Mass453.21
IUPAC Name3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C30H28FNO2/c1-22(24-13-7-3-8-14-24)32(21-23-11-5-2-6-12-23)29(20-30(33)34)26-17-18-28(31)27(19-26)25-15-9-4-10-16-25/h2-19,22,29H,20-21H2,1H3,(H,33,34)
InChIKeyHFVXBMSQZUPOPO-UHFFFAOYSA-N
XLogP7.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid
CID 135367268
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 135366625
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl(1-phenylethyl)amino]-3-[3-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 135367317
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,4-difluorophenyl)-5-methylphenyl]propanoic acid
CID 135366814
3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135367308
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 175004578

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid?
The IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid (CID 135366911) is 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid is CC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1ccc(F)c(-c2ccccc2)c1.
What is the InChIKey of 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid?
The InChIKey is HFVXBMSQZUPOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO2/c1-22(24-13-7-3-8-14-24)32(21-23-11-5-2-6-12-23)29(20-30(33)34)26-17-18-28(31)27(19-26)25-15-9-4-10-16-25/h2-19,22,29H,20-21H2,1H3,(H,33,34).
What are the key properties of 3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid?
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid has a molecular weight of 453.56 g/mol, XLogP of 7.27, 9 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-(4-fluoro-3-phenylphenyl)propanoic acid is sourced from PubChem (CID 135366911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).