2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid

C21H23N3O5 — CID 119232018

IUPAC2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cn2c(=O)[nH]c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C21H23N3O5/c1-2-29-16-9-7-14(8-10-16)11-15(20(26)27)12-22-19(25)13-24-18-6-4-3-5-17(18)23-21(24)28/h3-10,15H,2,11-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeySRGBENSBXTVTEN-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.79
Rot. Bonds9

About 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid

2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 119232018) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid
PubChem CID119232018
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESCCOc1ccc(CC(CNC(=O)Cn2c(=O)[nH]c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C21H23N3O5/c1-2-29-16-9-7-14(8-10-16)11-15(20(26)27)12-22-19(25)13-24-18-6-4-3-5-17(18)23-21(24)28/h3-10,15H,2,11-13H2,1H3,(H,22,25)(H,23,28)(H,26,27)
InChIKeySRGBENSBXTVTEN-UHFFFAOYSA-N
XLogP1.79
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(4-ethoxyphenyl)methyl]-3-[(2-indol-1-ylacetyl)amino]propanoic acid
CID 119232177
N-(4-ethoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195260
N-[(4-ethoxyphenyl)-phenylmethyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112841596
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936
2-[(4-ethoxyphenyl)methyl]-3-[(2-phenoxyacetyl)amino]propanoic acid
CID 119232217
N-(2-hydroxypropyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 110898816
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910
2-[(4-ethoxyphenyl)methyl]-3-(2-methylbutanoylamino)propanoic acid
CID 119231907
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119232164
2-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 119231915
2-[(4-ethoxyphenyl)methyl]-3-(furan-2-carbonylamino)propanoic acid
CID 119232251
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 112834288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid (CID 119232018) is 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid is CCOc1ccc(CC(CNC(=O)Cn2c(=O)[nH]c3ccccc32)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is SRGBENSBXTVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-29-16-9-7-14(8-10-16)11-15(20(26)27)12-22-19(25)13-24-18-6-4-3-5-17(18)23-21(24)28/h3-10,15H,2,11-13H2,1H3,(H,22,25)(H,23,28)(H,26,27).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid?
2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-3-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119232018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).