(2R)-2-acetamido-4-methylsulfanylbutanoic acid

C7H13NO3S — CID 6991987

IUPAC(2R)-2-acetamido-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyXUYPXLNMDZIRQH-ZCFIWIBFSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds5

About (2R)-2-acetamido-4-methylsulfanylbutanoic acid

(2R)-2-acetamido-4-methylsulfanylbutanoic acid (PubChem CID 6991987) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (2R)-2-acetamido-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-4-methylsulfanylbutanoic acid
PubChem CID6991987
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(2R)-2-acetamido-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyXUYPXLNMDZIRQH-ZCFIWIBFSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 170843089
CID 170843089
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 5273301
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
CID 24847734
tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-acetamido-4-methylsulfanylbutanoic acid (CID 6991987) is (2R)-2-acetamido-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-acetamido-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-acetamido-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-4-methylsulfanylbutanoic acid?
The InChIKey is XUYPXLNMDZIRQH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1.
What are the key properties of (2R)-2-acetamido-4-methylsulfanylbutanoic acid?
(2R)-2-acetamido-4-methylsulfanylbutanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6991987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).