2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid

C20H23NO4 — CID 119233945

IUPAC2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
SMILESCc1cccc(OC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H23NO4/c1-14-7-6-10-18(11-14)25-15(2)19(22)21-13-17(20(23)24)12-16-8-4-3-5-9-16/h3-11,15,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYFNZYIMZSNIXEN-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.82
Rot. Bonds8

About 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid

2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid (PubChem CID 119233945) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
PubChem CID119233945
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
SMILESCc1cccc(OC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H23NO4/c1-14-7-6-10-18(11-14)25-15(2)19(22)21-13-17(20(23)24)12-16-8-4-3-5-9-16/h3-11,15,17H,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyYFNZYIMZSNIXEN-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]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

(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
2-benzyl-3-(3-methylphenoxy)propanoic acid
CID 117241645
N-(2,2-diphenylpropyl)-2-(3-methylphenoxy)propanamide
CID 18272008
(2R)-2-(3,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 99132130
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
CID 119243175
2-[[2-(3-chlorophenoxy)propanoylamino]methyl]butanoic acid
CID 65220537
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 110909100
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid (CID 119233945) is 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid is Cc1cccc(OC(C)C(=O)NCC(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid?
The InChIKey is YFNZYIMZSNIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-7-6-10-18(11-14)25-15(2)19(22)21-13-17(20(23)24)12-16-8-4-3-5-9-16/h3-11,15,17H,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid?
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 119233945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).