3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid

C26H27NO4 — CID 142845017

IUPAC3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c28-25(20-31-24-14-11-22(12-15-24)13-16-26(29)30)27(19-23-9-5-2-6-10-23)18-17-21-7-3-1-4-8-21/h1-12,14-15H,13,16-20H2,(H,29,30)
InChIKeyQHFWQJKILXNIRP-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.35
Rot. Bonds11

About 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid

3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 142845017) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID142845017
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c28-25(20-31-24-14-11-22(12-15-24)13-16-26(29)30)27(19-23-9-5-2-6-10-23)18-17-21-7-3-1-4-8-21/h1-12,14-15H,13,16-20H2,(H,29,30)
InChIKeyQHFWQJKILXNIRP-UHFFFAOYSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
N-benzyl-N-(2-bromoethyl)-2-phenoxyacetamide
CID 80633118
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
2-(3-acetamidophenoxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7698005
N-(3-aminopropyl)-N-benzyl-2-phenoxyacetamide;hydrochloride
CID 120649017
N-(3-aminopropyl)-N-benzyl-2-(4-chlorophenoxy)acetamide
CID 120649279
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
3-[benzyl-(2-naphthalen-2-yloxyacetyl)amino]propanamide
CID 27899305
N,N-dibenzyl-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732976
methanol;3-[4-[2-[methyl(naphthalen-1-ylmethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 142868295
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid (CID 142845017) is 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is QHFWQJKILXNIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c28-25(20-31-24-14-11-22(12-15-24)13-16-26(29)30)27(19-23-9-5-2-6-10-23)18-17-21-7-3-1-4-8-21/h1-12,14-15H,13,16-20H2,(H,29,30).
What are the key properties of 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 142845017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).