[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate

C33H47NO5 — CID 11353182

IUPAC[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-30(36)39-32(28-23-18-15-19-24-28)31(33(37)38-4-2)34-29(35)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)/t31-,32+/m0/s1
InChIKeyYSFCPFIEJHIWFT-AJQTZOPKSA-N
MW537.74 g/mol
LogP7.26
Rot. Bonds20

About [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate

[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate (PubChem CID 11353182) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate.

Molecular Properties

Compound Name[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
PubChem CID11353182
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Name[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-30(36)39-32(28-23-18-15-19-24-28)31(33(37)38-4-2)34-29(35)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)/t31-,32+/m0/s1
InChIKeyYSFCPFIEJHIWFT-AJQTZOPKSA-N
XLogP7.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate?
The IUPAC name of [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate (CID 11353182) is [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate.
What is the SMILES notation for [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate?
The canonical SMILES for [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](c1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate?
The InChIKey is YSFCPFIEJHIWFT-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-30(36)39-32(28-23-18-15-19-24-28)31(33(37)38-4-2)34-29(35)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)/t31-,32+/m0/s1.
What are the key properties of [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate?
[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate has a molecular weight of 537.74 g/mol, XLogP of 7.26, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate is sourced from PubChem (CID 11353182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).