2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid

C26H31NO6 — CID 141332203

IUPAC2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOc1ccc(CC(CNC(=O)C2(CC(=O)OCc3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C26H31NO6/c1-32-22-11-9-19(10-12-22)15-21(24(29)30)17-27-25(31)26(13-5-6-14-26)16-23(28)33-18-20-7-3-2-4-8-20/h2-4,7-12,21H,5-6,13-18H2,1H3,(H,27,31)(H,29,30)
InChIKeyYXHUGRLARLBHCD-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.75
Rot. Bonds11

About 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid

2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 141332203) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID141332203
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOc1ccc(CC(CNC(=O)C2(CC(=O)OCc3ccccc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C26H31NO6/c1-32-22-11-9-19(10-12-22)15-21(24(29)30)17-27-25(31)26(13-5-6-14-26)16-23(28)33-18-20-7-3-2-4-8-20/h2-4,7-12,21H,5-6,13-18H2,1H3,(H,27,31)(H,29,30)
InChIKeyYXHUGRLARLBHCD-UHFFFAOYSA-N
XLogP3.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119233672
benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-3-[(4-phenylphenyl)methyl]butanoic acid
CID 123833708
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
2-[[[1-(carboxymethyl)cyclopentanecarbonyl]amino]methyl]-3-(3,5-dichlorophenyl)propanoic acid
CID 68747551
methyl 2-[[(1-aminocyclohexanecarbonyl)amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325168
2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid (CID 141332203) is 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid is COc1ccc(CC(CNC(=O)C2(CC(=O)OCc3ccccc3)CCCC2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is YXHUGRLARLBHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-32-22-11-9-19(10-12-22)15-21(24(29)30)17-27-25(31)26(13-5-6-14-26)16-23(28)33-18-20-7-3-2-4-8-20/h2-4,7-12,21H,5-6,13-18H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid?
2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 141332203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).