ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride

C11H16ClNO3 — CID 166438818

IUPACethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)[C@@H](O)c1ccccc1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8;/h3-7,9-10,13H,2,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyPKHKERPKLCPPGI-IYPAPVHQSA-N
MW245.71 g/mol
LogP1.03
Rot. Bonds4

About ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride

ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride (PubChem CID 166438818) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
PubChem CID166438818
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)[C@@H](O)c1ccccc1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8;/h3-7,9-10,13H,2,12H2,1H3;1H/t9-,10-;/m0./s1
InChIKeyPKHKERPKLCPPGI-IYPAPVHQSA-N
XLogP1.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl [(1R,2R)-2-hydroxy-1,2-diphenylethyl] carbonate
CID 23243327

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride (CID 166438818) is ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride is CCOC(=O)[C@@H](N)[C@@H](O)c1ccccc1.Cl.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride?
The InChIKey is PKHKERPKLCPPGI-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8;/h3-7,9-10,13H,2,12H2,1H3;1H/t9-,10-;/m0./s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride?
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 166438818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).