ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate

C33H47NO5 — CID 3115798

IUPACethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
SMILESCCCCCCCCCCCCCC(=O)NC(C(=O)OCC)C(OC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-29(35)34-31(33(37)38-4-2)32(28-23-18-15-19-24-28)39-30(36)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)
InChIKeyPHGUZJJNHHGPDZ-UHFFFAOYSA-N
MW537.74 g/mol
LogP7.26
Rot. Bonds20

About ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate

ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate (PubChem CID 3115798) has the molecular formula C33H47NO5 and a molecular weight of 537.74 g/mol. Its IUPAC name is ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
PubChem CID3115798
Molecular FormulaC33H47NO5
Molecular Weight537.74 g/mol
Exact Mass537.35
IUPAC Nameethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
SMILESCCCCCCCCCCCCCC(=O)NC(C(=O)OCC)C(OC(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-29(35)34-31(33(37)38-4-2)32(28-23-18-15-19-24-28)39-30(36)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)
InChIKeyPHGUZJJNHHGPDZ-UHFFFAOYSA-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

[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
(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
ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
CID 3111053
[1-ethoxy-3-[2-(9H-fluoren-9-yl)acetyl]oxy-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 171983390
[(1R,2S)-2-(dodecanoylamino)-1-phenylpropyl] N-butylcarbamate
CID 101078873
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-(2-phenylacetyl)octadecanamide
CID 175258087
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
CID 3111052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate?
The IUPAC name of ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate (CID 3115798) is ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate?
The canonical SMILES for ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate is CCCCCCCCCCCCCC(=O)NC(C(=O)OCC)C(OC(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate?
The InChIKey is PHGUZJJNHHGPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-29(35)34-31(33(37)38-4-2)32(28-23-18-15-19-24-28)39-30(36)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35).
What are the key properties of ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate?
ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate 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 ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate is sourced from PubChem (CID 3115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).