[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride

C19H30ClNO4 — CID 52993339

IUPAC[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
SMILESCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H](N)C(=O)OCC.Cl
InChIInChI=1S/C19H29NO4.ClH/c1-3-5-6-7-11-14-16(21)24-18(15-12-9-8-10-13-15)17(20)19(22)23-4-2;/h8-10,12-13,17-18H,3-7,11,14,20H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyCLDIAGDKTXFKBT-URBRKQAFSA-N
MW371.91 g/mol
LogP3.94
Rot. Bonds11

About [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride

[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride (PubChem CID 52993339) has the molecular formula C19H30ClNO4 and a molecular weight of 371.91 g/mol. Its IUPAC name is [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride.

Molecular Properties

Compound Name[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
PubChem CID52993339
Molecular FormulaC19H30ClNO4
Molecular Weight371.91 g/mol
Exact Mass371.19
IUPAC Name[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
SMILESCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H](N)C(=O)OCC.Cl
InChIInChI=1S/C19H29NO4.ClH/c1-3-5-6-7-11-14-16(21)24-18(15-12-9-8-10-13-15)17(20)19(22)23-4-2;/h8-10,12-13,17-18H,3-7,11,14,20H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyCLDIAGDKTXFKBT-URBRKQAFSA-N
XLogP3.94
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.94
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
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(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
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride?
The IUPAC name of [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride (CID 52993339) is [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride.
What is the SMILES notation for [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride?
The canonical SMILES for [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride is CCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H](N)C(=O)OCC.Cl.
What is the InChIKey of [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride?
The InChIKey is CLDIAGDKTXFKBT-URBRKQAFSA-N. The full InChI is InChI=1S/C19H29NO4.ClH/c1-3-5-6-7-11-14-16(21)24-18(15-12-9-8-10-13-15)17(20)19(22)23-4-2;/h8-10,12-13,17-18H,3-7,11,14,20H2,1-2H3;1H/t17-,18+;/m1./s1.
What are the key properties of [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride?
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride is sourced from PubChem (CID 52993339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).