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

C30H29NO3 — CID 135367595

IUPAC3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H29NO3/c1-23(25-14-7-3-8-15-25)31(22-24-12-5-2-6-13-24)29(21-30(32)33)26-16-11-19-28(20-26)34-27-17-9-4-10-18-27/h2-20,23,29H,21-22H2,1H3,(H,32,33)
InChIKeyOZPRALYIWYCWEX-UHFFFAOYSA-N
MW451.57 g/mol
LogP7.26
Rot. Bonds10

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

3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 135367595) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID135367595
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H29NO3/c1-23(25-14-7-3-8-15-25)31(22-24-12-5-2-6-13-24)29(21-30(32)33)26-16-11-19-28(20-26)34-27-17-9-4-10-18-27/h2-20,23,29H,21-22H2,1H3,(H,32,33)
InChIKeyOZPRALYIWYCWEX-UHFFFAOYSA-N
XLogP7.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175017184
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid
CID 135367602
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
3-[benzyl(1-phenylethyl)amino]-3-[3-(2,3-dimethylphenyl)phenyl]propanoic acid
CID 135367317
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethylphenyl)phenyl]propanoic acid
CID 135366625
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 135367514
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid (CID 135367595) is 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid is CC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is OZPRALYIWYCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-23(25-14-7-3-8-15-25)31(22-24-12-5-2-6-13-24)29(21-30(32)33)26-16-11-19-28(20-26)34-27-17-9-4-10-18-27/h2-20,23,29H,21-22H2,1H3,(H,32,33).
What are the key properties of 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid?
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 135367595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).