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

C4H9Cl2NO2 — CID 13050342

IUPACmethyl (2S)-2-amino-3-chloropropanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CCl.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1
InChIKeyPOPBCSXDEXRDSX-AENDTGMFSA-N
MW174.03 g/mol
LogP0.15
Rot. Bonds2

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

methyl (2S)-2-amino-3-chloropropanoate;hydrochloride (PubChem CID 13050342) has the molecular formula C4H9Cl2NO2 and a molecular weight of 174.03 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-chloropropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-chloropropanoate;hydrochloride
PubChem CID13050342
Molecular FormulaC4H9Cl2NO2
Molecular Weight174.03 g/mol
Exact Mass173.00
IUPAC Namemethyl (2S)-2-amino-3-chloropropanoate;hydrochloride
SMILESCOC(=O)[C@H](N)CCl.Cl
InChIInChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1
InChIKeyPOPBCSXDEXRDSX-AENDTGMFSA-N
XLogP0.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.03
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl 2-amino-3-selanylpropanoate
CID 174947260
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]ditellanyl]propanoate
CID 10813791
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
methyl 2-aminopentanoate
CID 533890

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-chloropropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-chloropropanoate;hydrochloride (CID 13050342) is methyl (2S)-2-amino-3-chloropropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-chloropropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-chloropropanoate;hydrochloride is COC(=O)[C@H](N)CCl.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-chloropropanoate;hydrochloride?
The InChIKey is POPBCSXDEXRDSX-AENDTGMFSA-N. The full InChI is InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m1./s1.
What are the key properties of methyl (2S)-2-amino-3-chloropropanoate;hydrochloride?
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride has a molecular weight of 174.03 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-chloropropanoate;hydrochloride is sourced from PubChem (CID 13050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).