2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid

C20H23NO4 — CID 10914801

IUPAC2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-3-16(20(23)24)11-15-9-10-18(25-2)17(12-15)19(22)21-13-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKSSKJPBWYYGQIV-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.28
Rot. Bonds8

About 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid

2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid (PubChem CID 10914801) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid
PubChem CID10914801
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H23NO4/c1-3-16(20(23)24)11-15-9-10-18(25-2)17(12-15)19(22)21-13-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKSSKJPBWYYGQIV-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid (CID 10914801) is 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid?
The InChIKey is KSSKJPBWYYGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-16(20(23)24)11-15-9-10-18(25-2)17(12-15)19(22)21-13-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid?
2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzylcarbamoyl)-4-methoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 10914801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).