propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate

C22H25NO5 — CID 163678139

IUPACpropyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)CC(C)NC(=O)Cc1ccccc1
InChIInChI=1S/C22H25NO5/c1-3-13-27-22(26)18-11-7-8-12-19(18)28-21(25)14-16(2)23-20(24)15-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24)
InChIKeyJIMATSTZUHAHJF-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.30
Rot. Bonds9

About propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate

propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate (PubChem CID 163678139) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate.

Molecular Properties

Compound Namepropyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate
PubChem CID163678139
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namepropyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate
SMILESCCCOC(=O)c1ccccc1OC(=O)CC(C)NC(=O)Cc1ccccc1
InChIInChI=1S/C22H25NO5/c1-3-13-27-22(26)18-11-7-8-12-19(18)28-21(25)14-16(2)23-20(24)15-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24)
InChIKeyJIMATSTZUHAHJF-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate?
The IUPAC name of propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate (CID 163678139) is propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate.
What is the SMILES notation for propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate?
The canonical SMILES for propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate is CCCOC(=O)c1ccccc1OC(=O)CC(C)NC(=O)Cc1ccccc1.
What is the InChIKey of propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate?
The InChIKey is JIMATSTZUHAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-13-27-22(26)18-11-7-8-12-19(18)28-21(25)14-16(2)23-20(24)15-17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,23,24).
What are the key properties of propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate?
propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate has a molecular weight of 383.44 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-[(2-phenylacetyl)amino]butanoyloxy]benzoate is sourced from PubChem (CID 163678139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).