methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride

C5H9ClN2O2 — CID 24775134

IUPACmethyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CC#N.Cl
InChIInChI=1S/C5H8N2O2.ClH/c1-9-5(8)4(7)2-3-6;/h4H,2,7H2,1H3;1H/t4-;/m0./s1
InChIKeyQVHAHQHYVQEIQP-WCCKRBBISA-N
MW164.59 g/mol
LogP-0.18
Rot. Bonds2

About methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride

methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride (PubChem CID 24775134) has the molecular formula C5H9ClN2O2 and a molecular weight of 164.59 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
PubChem CID24775134
Molecular FormulaC5H9ClN2O2
Molecular Weight164.59 g/mol
Exact Mass164.04
IUPAC Namemethyl (2S)-2-amino-3-cyanopropanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CC#N.Cl
InChIInChI=1S/C5H8N2O2.ClH/c1-9-5(8)4(7)2-3-6;/h4H,2,7H2,1H3;1H/t4-;/m0./s1
InChIKeyQVHAHQHYVQEIQP-WCCKRBBISA-N
XLogP-0.18
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyano-2-methoxypropanoate
CID 558532
methyl (2S)-2-amino-5-cyanopentanoate;hydrochloride
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methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl 2-(aminomethyl)-3-cyanopropanoate
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methyl 2-(cyanomethyl)butanoate
CID 15312095
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride (CID 24775134) is methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride is COC(=O)[C@@H](N)CC#N.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride?
The InChIKey is QVHAHQHYVQEIQP-WCCKRBBISA-N. The full InChI is InChI=1S/C5H8N2O2.ClH/c1-9-5(8)4(7)2-3-6;/h4H,2,7H2,1H3;1H/t4-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride?
methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride has a molecular weight of 164.59 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-cyanopropanoate;hydrochloride is sourced from PubChem (CID 24775134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).