tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)

C28H48MnN4O12S4-2 — CID 154734792

IUPACtetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mn+2]
InChIInChI=1S/4C7H13NO3S.Mn/c4*1-5(9)8-6(7(10)11)3-4-12-2;/h4*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;;+2/p-4/t4*6-;/m0000./s1
InChIKeyNJXXJZIAYRSRTL-VRZNHVGLSA-J
MW815.91 g/mol
LogP-4.03
Rot. Bonds20

About tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)

tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+) (PubChem CID 154734792) has the molecular formula C28H48MnN4O12S4-2 and a molecular weight of 815.91 g/mol. Its IUPAC name is tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+).

Molecular Properties

Compound Nametetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
PubChem CID154734792
Molecular FormulaC28H48MnN4O12S4-2
Molecular Weight815.91 g/mol
Exact Mass815.15
IUPAC Nametetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mn+2]
InChIInChI=1S/4C7H13NO3S.Mn/c4*1-5(9)8-6(7(10)11)3-4-12-2;/h4*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;;+2/p-4/t4*6-;/m0000./s1
InChIKeyNJXXJZIAYRSRTL-VRZNHVGLSA-J
XLogP-4.03
TPSA276.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.91
LogP ≤ 5-4.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880
CID 170843089
CID 170843089
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
(2R)-2-acetamidohexanoate
CID 6995105
disodium;2-acetamidopentanedioate
CID 18539436
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)?
The IUPAC name of tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+) (CID 154734792) is tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+).
What is the SMILES notation for tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)?
The canonical SMILES for tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+) is CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mn+2].
What is the InChIKey of tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)?
The InChIKey is NJXXJZIAYRSRTL-VRZNHVGLSA-J. The full InChI is InChI=1S/4C7H13NO3S.Mn/c4*1-5(9)8-6(7(10)11)3-4-12-2;/h4*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;;+2/p-4/t4*6-;/m0000./s1.
What are the key properties of tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)?
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+) has a molecular weight of 815.91 g/mol, XLogP of -4.03, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+) is sourced from PubChem (CID 154734792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).