methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride

C5H12Cl3NO4S — CID 159097335

IUPACmethyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride
SMILESCOC(=O)[C@@](C)(N)CO.Cl.O=S(Cl)Cl
InChIInChI=1S/C5H11NO3.Cl2OS.ClH/c1-5(6,3-7)4(8)9-2;1-4(2)3;/h7H,3,6H2,1-2H3;;1H/t5-;;/m0../s1
InChIKeyKCVHYJQBAVOYJW-XRIGFGBMSA-N
MW288.58 g/mol
LogP0.33
Rot. Bonds2

About methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride

methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride (PubChem CID 159097335) has the molecular formula C5H12Cl3NO4S and a molecular weight of 288.58 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride
PubChem CID159097335
Molecular FormulaC5H12Cl3NO4S
Molecular Weight288.58 g/mol
Exact Mass286.96
IUPAC Namemethyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride
SMILESCOC(=O)[C@@](C)(N)CO.Cl.O=S(Cl)Cl
InChIInChI=1S/C5H11NO3.Cl2OS.ClH/c1-5(6,3-7)4(8)9-2;1-4(2)3;/h7H,3,6H2,1-2H3;;1H/t5-;;/m0../s1
InChIKeyKCVHYJQBAVOYJW-XRIGFGBMSA-N
XLogP0.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.58
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl (2R)-2-amino-2-methyl-3-methylsulfanylpropanoate
CID 45086744
methyl 3-chlorosulfinyl-2,2-dimethylpropanoate
CID 165452595
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl (Z)-2-amino-7-hydroxy-2-methylhept-4-enoate
CID 58606445
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
methyl 2-(chloroamino)-3-hydroxy-2-methylpropanoate
CID 59377336

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride (CID 159097335) is methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride is COC(=O)[C@@](C)(N)CO.Cl.O=S(Cl)Cl.
What is the InChIKey of methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride?
The InChIKey is KCVHYJQBAVOYJW-XRIGFGBMSA-N. The full InChI is InChI=1S/C5H11NO3.Cl2OS.ClH/c1-5(6,3-7)4(8)9-2;1-4(2)3;/h7H,3,6H2,1-2H3;;1H/t5-;;/m0../s1.
What are the key properties of methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride?
methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride has a molecular weight of 288.58 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-hydroxy-2-methylpropanoate;thionyl dichloride;hydrochloride is sourced from PubChem (CID 159097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).