[(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'}

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Related Compounds

ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
CID 3115798
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
CID 3111053
benzhydryl hexacosanoate
CID 23119643
[1-ethoxy-3-[2-(9H-fluoren-9-yl)acetyl]oxy-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 171983390
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
CID 3111052
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

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).