3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

C18H19NO5 — CID 3241985

IUPAC3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c1-23-14-9-7-13(8-10-14)16(11-18(21)22)19-17(20)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyBCARMDFIWROATH-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.41
Rot. Bonds8

About 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid

3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (PubChem CID 3241985) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
PubChem CID3241985
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H19NO5/c1-23-14-9-7-13(8-10-14)16(11-18(21)22)19-17(20)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyBCARMDFIWROATH-UHFFFAOYSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid (CID 3241985) is 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
The InChIKey is BCARMDFIWROATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-14-9-7-13(8-10-14)16(11-18(21)22)19-17(20)12-24-15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid?
3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 3241985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).