ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid

C11H16ClNO3 — CID 69027171

IUPACethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.OCl
InChIInChI=1S/C11H15NO2.ClHO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;1-2/h3-7,10H,2,8,12H2,1H3;2H/t10-;/m0./s1
InChIKeyMILAIKLDGQAWKV-PPHPATTJSA-N
MW245.71 g/mol
LogP1.25
Rot. Bonds4

About ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid

ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid (PubChem CID 69027171) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
PubChem CID69027171
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Nameethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
SMILESCCOC(=O)[C@@H](N)Cc1ccccc1.OCl
InChIInChI=1S/C11H15NO2.ClHO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;1-2/h3-7,10H,2,8,12H2,1H3;2H/t10-;/m0./s1
InChIKeyMILAIKLDGQAWKV-PPHPATTJSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
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;hypochlorous acid?
The IUPAC name of ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid (CID 69027171) is ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid.
What is the SMILES notation for ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid?
The canonical SMILES for ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid is CCOC(=O)[C@@H](N)Cc1ccccc1.OCl.
What is the InChIKey of ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid?
The InChIKey is MILAIKLDGQAWKV-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO2.ClHO/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9;1-2/h3-7,10H,2,8,12H2,1H3;2H/t10-;/m0./s1.
What are the key properties of ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid?
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid has a molecular weight of 245.71 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid is sourced from PubChem (CID 69027171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).