(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride

C8H19Cl2CoNO4S — CID 138397165

IUPAC(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride
SMILESCC(O)CO.CSCC[C@H](N)C(=O)[O-].Cl.[Cl-].[Co+2]
InChIInChI=1S/C5H11NO2S.C3H8O2.2ClH.Co/c1-9-3-2-4(6)5(7)8;1-3(5)2-4;;;/h4H,2-3,6H2,1H3,(H,7,8);3-5H,2H2,1H3;2*1H;/q;;;;+2/p-2/t4-;;;;/m0..../s1
InChIKeyPWQJLHAAQVOCFG-NDNWHDOQSA-L
MW355.15 g/mol
LogP-4.40
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride

(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride (PubChem CID 138397165) has the molecular formula C8H19Cl2CoNO4S and a molecular weight of 355.15 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride
PubChem CID138397165
Molecular FormulaC8H19Cl2CoNO4S
Molecular Weight355.15 g/mol
Exact Mass353.97
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride
SMILESCC(O)CO.CSCC[C@H](N)C(=O)[O-].Cl.[Cl-].[Co+2]
InChIInChI=1S/C5H11NO2S.C3H8O2.2ClH.Co/c1-9-3-2-4(6)5(7)8;1-3(5)2-4;;;/h4H,2-3,6H2,1H3,(H,7,8);3-5H,2H2,1H3;2*1H;/q;;;;+2/p-2/t4-;;;;/m0..../s1
InChIKeyPWQJLHAAQVOCFG-NDNWHDOQSA-L
XLogP-4.40
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 5-4.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
CID 172908207
CID 172908207
2-amino-4-methylsulfanylbutanoate;tetrahexylazanium
CID 23277407
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
(2R)-2-amino-N-[(2S)-2-hydroxypropyl]-4-methylsulfanylbutanamide
CID 96904293
(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
dizinc;2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate;(2S)-2-amino-4-methylsulfanylbutanoate;(2R)-2-amino-3-sulfanylpropanoate
CID 173395298
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride (CID 138397165) is (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride is CC(O)CO.CSCC[C@H](N)C(=O)[O-].Cl.[Cl-].[Co+2].
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride?
The InChIKey is PWQJLHAAQVOCFG-NDNWHDOQSA-L. The full InChI is InChI=1S/C5H11NO2S.C3H8O2.2ClH.Co/c1-9-3-2-4(6)5(7)8;1-3(5)2-4;;;/h4H,2-3,6H2,1H3,(H,7,8);3-5H,2H2,1H3;2*1H;/q;;;;+2/p-2/t4-;;;;/m0..../s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride?
(2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride has a molecular weight of 355.15 g/mol, XLogP of -4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoate;cobalt(2+);propane-1,2-diol;chloride;hydrochloride is sourced from PubChem (CID 138397165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).