3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid

C20H23NO4 — CID 113419980

IUPAC3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
SMILESCC(OCc1ccccc1)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C20H23NO4/c1-14(12-19(22)23)17-8-10-18(11-9-17)21-20(24)15(2)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCBMSRWLWPGLSGP-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.81
Rot. Bonds8

About 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid

3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid (PubChem CID 113419980) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
PubChem CID113419980
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
SMILESCC(OCc1ccccc1)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C20H23NO4/c1-14(12-19(22)23)17-8-10-18(11-9-17)21-20(24)15(2)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCBMSRWLWPGLSGP-UHFFFAOYSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxypropanamide
CID 64792798
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
2-methyl-2-[4-(2-phenylmethoxypropanoylamino)phenyl]propanoic acid
CID 119253847
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
CID 104501839
N-[4-(azepan-1-yl)phenyl]-2-phenylmethoxypropanamide
CID 55649917
3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
2-chloro-N-phenyl-5-(2-phenylmethoxypropanoylamino)benzamide
CID 86954742
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
(2S)-2-[[(2S)-2-phenylmethoxypropanoyl]amino]propanoic acid
CID 10777126

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid (CID 113419980) is 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid is CC(OCc1ccccc1)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid?
The InChIKey is CBMSRWLWPGLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14(12-19(22)23)17-8-10-18(11-9-17)21-20(24)15(2)25-13-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid?
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 113419980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).