methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

C6H14ClNO2S — CID 11435579

IUPACmethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKeyMEVUPUNLVKELNV-JEDNCBNOSA-N
MW199.70 g/mol
LogP0.66
Rot. Bonds4

About methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 11435579) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
PubChem CID11435579
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC Namemethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
InChIKeyMEVUPUNLVKELNV-JEDNCBNOSA-N
XLogP0.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (CID 11435579) is methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is COC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is MEVUPUNLVKELNV-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 199.70 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 11435579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).