(2S)-2-acetamido-4-methylsulfanylbutanoate

C7H12NO3S- — CID 6991985

IUPAC(2S)-2-acetamido-4-methylsulfanylbutanoate
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)/p-1/t6-/m0/s1
InChIKeyXUYPXLNMDZIRQH-LURJTMIESA-M
MW190.24 g/mol
LogP-1.01
Rot. Bonds5

About (2S)-2-acetamido-4-methylsulfanylbutanoate

(2S)-2-acetamido-4-methylsulfanylbutanoate (PubChem CID 6991985) has the molecular formula C7H12NO3S- and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methylsulfanylbutanoate
PubChem CID6991985
Molecular FormulaC7H12NO3S-
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name(2S)-2-acetamido-4-methylsulfanylbutanoate
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)/p-1/t6-/m0/s1
InChIKeyXUYPXLNMDZIRQH-LURJTMIESA-M
XLogP-1.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-acetamido-4-methylsulfanylbutanoate (CID 6991985) is (2S)-2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-acetamido-4-methylsulfanylbutanoate is CSCC[C@H](NC(C)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is XUYPXLNMDZIRQH-LURJTMIESA-M. 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)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methylsulfanylbutanoate?
(2S)-2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 190.24 g/mol, XLogP of -1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 6991985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).