ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride

C11H16ClNO2 — CID 74764559

IUPACethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.[Cl-].[H+]
InChIInChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
InChIKeyFPFQPLFYTKMCHN-PPHPATTJSA-N
MW229.71 g/mol
LogP-1.76
Rot. Bonds4

About ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride

ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride (PubChem CID 74764559) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
PubChem CID74764559
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Nameethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.[Cl-].[H+]
InChIInChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1
InChIKeyFPFQPLFYTKMCHN-PPHPATTJSA-N
XLogP-1.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride?
The IUPAC name of ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride (CID 74764559) is ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride?
The canonical SMILES for ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride is CCOC(=O)[C@@H](N)Cc1ccccc1.[Cl-].[H+].
What is the InChIKey of ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride?
The InChIKey is FPFQPLFYTKMCHN-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,12H2,1H3;1H/t10-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride?
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride has a molecular weight of 229.71 g/mol, XLogP of -1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride is sourced from PubChem (CID 74764559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).