2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid

C21H25NO4 — CID 119243175

IUPAC2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCCOc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-16-7-5-8-17(13-16)14-18(21(24)25)15-22-20(23)11-6-12-26-19-9-3-2-4-10-19/h2-5,7-10,13,18H,6,11-12,14-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKOWXXDZGFCKGW-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.21
Rot. Bonds10

About 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid

2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid (PubChem CID 119243175) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
PubChem CID119243175
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid
SMILESCc1cccc(CC(CNC(=O)CCCOc2ccccc2)C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-16-7-5-8-17(13-16)14-18(21(24)25)15-22-20(23)11-6-12-26-19-9-3-2-4-10-19/h2-5,7-10,13,18H,6,11-12,14-15H2,1H3,(H,22,23)(H,24,25)
InChIKeyAKOWXXDZGFCKGW-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
N-[2-(3-methylphenyl)ethyl]-4-phenoxybutanamide
CID 110288608
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[3-(furan-2-carbonylamino)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243012
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid (CID 119243175) is 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid is Cc1cccc(CC(CNC(=O)CCCOc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid?
The InChIKey is AKOWXXDZGFCKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16-7-5-8-17(13-16)14-18(21(24)25)15-22-20(23)11-6-12-26-19-9-3-2-4-10-19/h2-5,7-10,13,18H,6,11-12,14-15H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid?
2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-(4-phenoxybutanoylamino)propanoic acid is sourced from PubChem (CID 119243175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).