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

C23H37NO4 — CID 3746412

IUPAC(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC
InChIInChI=1S/C23H37NO4/c1-3-5-6-7-8-9-10-11-15-18-20(25)28-22(19-16-13-12-14-17-19)21(24)23(26)27-4-2/h12-14,16-17,21-22H,3-11,15,18,24H2,1-2H3
InChIKeyUDQQEQRPWIGNCC-UHFFFAOYSA-N
MW391.55 g/mol
LogP5.08
Rot. Bonds15

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

(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate (PubChem CID 3746412) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate.

Molecular Properties

Compound Name(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
PubChem CID3746412
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC
InChIInChI=1S/C23H37NO4/c1-3-5-6-7-8-9-10-11-15-18-20(25)28-22(19-16-13-12-14-17-19)21(24)23(26)27-4-2/h12-14,16-17,21-22H,3-11,15,18,24H2,1-2H3
InChIKeyUDQQEQRPWIGNCC-UHFFFAOYSA-N
XLogP5.08
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.08
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) decanoate
CID 3738420
[(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) dodecanoate?
The IUPAC name of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate (CID 3746412) is (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate.
What is the SMILES notation for (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate?
The canonical SMILES for (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate is CCCCCCCCCCCC(=O)OC(c1ccccc1)C(N)C(=O)OCC.
What is the InChIKey of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate?
The InChIKey is UDQQEQRPWIGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4/c1-3-5-6-7-8-9-10-11-15-18-20(25)28-22(19-16-13-12-14-17-19)21(24)23(26)27-4-2/h12-14,16-17,21-22H,3-11,15,18,24H2,1-2H3.
What are the key properties of (2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate?
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate has a molecular weight of 391.55 g/mol, XLogP of 5.08, 15 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) dodecanoate is sourced from PubChem (CID 3746412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).