3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid

C20H23NO4 — CID 4178029

IUPAC3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-2-12-25-17-10-8-16(9-11-17)18(14-20(23)24)21-19(22)13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAVOYRGCOYDNSKD-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.35
Rot. Bonds9

About 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid

3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid (PubChem CID 4178029) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
PubChem CID4178029
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO4/c1-2-12-25-17-10-8-16(9-11-17)18(14-20(23)24)21-19(22)13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24)
InChIKeyAVOYRGCOYDNSKD-UHFFFAOYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The IUPAC name of 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid (CID 4178029) is 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid is CCCOc1ccc(C(CC(=O)O)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
The InChIKey is AVOYRGCOYDNSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-12-25-17-10-8-16(9-11-17)18(14-20(23)24)21-19(22)13-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid?
3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid is sourced from PubChem (CID 4178029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).