(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate

C21H33NO4 — CID 3738420

IUPAC(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
SMILESCCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC
InChIInChI=1S/C21H33NO4/c1-3-5-6-7-8-9-13-16-18(23)26-20(17-14-11-10-12-15-17)19(22)21(24)25-4-2/h10-12,14-15,19-20H,3-9,13,16,22H2,1-2H3
InChIKeyZCXIBBJMNPJGQG-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.30
Rot. Bonds13

About (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate

(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate (PubChem CID 3738420) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate.

Molecular Properties

Compound Name(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
PubChem CID3738420
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
SMILESCCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC
InChIInChI=1S/C21H33NO4/c1-3-5-6-7-8-9-13-16-18(23)26-20(17-14-11-10-12-15-17)19(22)21(24)25-4-2/h10-12,14-15,19-20H,3-9,13,16,22H2,1-2H3
InChIKeyZCXIBBJMNPJGQG-UHFFFAOYSA-N
XLogP4.30
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.30
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

(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
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
benzhydryl hexacosanoate
CID 23119643
ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
CID 3115798
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
CID 95631589
(2S)-2-amino-3-octanoyloxybutanoic acid
CID 141246008
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate?
The IUPAC name of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate (CID 3738420) is (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate.
What is the SMILES notation for (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate?
The canonical SMILES for (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate is CCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC.
What is the InChIKey of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate?
The InChIKey is ZCXIBBJMNPJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-5-6-7-8-9-13-16-18(23)26-20(17-14-11-10-12-15-17)19(22)21(24)25-4-2/h10-12,14-15,19-20H,3-9,13,16,22H2,1-2H3.
What are the key properties of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate?
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate has a molecular weight of 363.50 g/mol, XLogP of 4.30, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate is sourced from PubChem (CID 3738420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).