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

C8H15NO3S — CID 7010507

IUPACmethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKeyYVMKSJIMTATAAS-ZETCQYMHSA-N
MW205.28 g/mol
LogP0.42
Rot. Bonds5

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

methyl (2S)-2-acetamido-4-methylsulfanylbutanoate (PubChem CID 7010507) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
PubChem CID7010507
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namemethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKeyYVMKSJIMTATAAS-ZETCQYMHSA-N
XLogP0.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-methylsulfanylbutanoate (CID 7010507) is methyl (2S)-2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is YVMKSJIMTATAAS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
methyl (2S)-2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 205.28 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7010507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).