3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid

C26H27NO3 — CID 23176557

IUPAC3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid
SMILESCN(Cc1ccc(CC(C(=O)O)c2ccccc2)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-27(25(28)17-16-20-8-4-2-5-9-20)19-22-14-12-21(13-15-22)18-24(26(29)30)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,29,30)
InChIKeyMWGKIOORFCWLFX-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.69
Rot. Bonds9

About 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid

3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid (PubChem CID 23176557) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid
PubChem CID23176557
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid
SMILESCN(Cc1ccc(CC(C(=O)O)c2ccccc2)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C26H27NO3/c1-27(25(28)17-16-20-8-4-2-5-9-20)19-22-14-12-21(13-15-22)18-24(26(29)30)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,29,30)
InChIKeyMWGKIOORFCWLFX-UHFFFAOYSA-N
XLogP4.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,3-diphenylpropanoic acid
CID 737125
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
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CID 82160875
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
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CID 166748454
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methylpentanamide
CID 4629611
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
(2R)-3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanoic acid
CID 163124301
3-amino-N-benzyl-N-methyl-2-phenylpropanamide
CID 62878331

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid (CID 23176557) is 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid is CN(Cc1ccc(CC(C(=O)O)c2ccccc2)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid?
The InChIKey is MWGKIOORFCWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-27(25(28)17-16-20-8-4-2-5-9-20)19-22-14-12-21(13-15-22)18-24(26(29)30)23-10-6-3-7-11-23/h2-15,24H,16-19H2,1H3,(H,29,30).
What are the key properties of 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid?
3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(3-phenylpropanoyl)amino]methyl]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 23176557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).