2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid

C22H23N3O5 — CID 67726890

IUPAC2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid
SMILESO=C(O)C(=O)On1c(CN2CCO[C@@H](CCc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-19-9-5-4-8-18(19)23-20(25)15-24-12-13-29-17(14-24)11-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,26,27)/t17-/m0/s1
InChIKeyLEPBWGQSHLCUIO-KRWDZBQOSA-N
MW409.44 g/mol
LogP1.91
Rot. Bonds6

About 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid

2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid (PubChem CID 67726890) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid
PubChem CID67726890
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid
SMILESO=C(O)C(=O)On1c(CN2CCO[C@@H](CCc3ccccc3)C2)nc2ccccc21
InChIInChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-19-9-5-4-8-18(19)23-20(25)15-24-12-13-29-17(14-24)11-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,26,27)/t17-/m0/s1
InChIKeyLEPBWGQSHLCUIO-KRWDZBQOSA-N
XLogP1.91
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid?
The IUPAC name of 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid (CID 67726890) is 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid.
What is the SMILES notation for 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid?
The canonical SMILES for 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid is O=C(O)C(=O)On1c(CN2CCO[C@@H](CCc3ccccc3)C2)nc2ccccc21.
What is the InChIKey of 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid?
The InChIKey is LEPBWGQSHLCUIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5/c26-21(27)22(28)30-25-19-9-5-4-8-18(19)23-20(25)15-24-12-13-29-17(14-24)11-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,26,27)/t17-/m0/s1.
What are the key properties of 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid?
2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid has a molecular weight of 409.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-[[(2S)-2-(2-phenylethyl)morpholin-4-yl]methyl]benzimidazol-1-yl]oxyacetic acid is sourced from PubChem (CID 67726890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).