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

C9H17NO3S — CID 7018240

IUPACethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyHWRSILOQIXCGQU-QMMMGPOBSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds6

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

ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate (PubChem CID 7018240) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
PubChem CID7018240
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nameethyl (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(C)=O
InChIInChI=1S/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyHWRSILOQIXCGQU-QMMMGPOBSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate (CID 7018240) is ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is HWRSILOQIXCGQU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-13-9(12)8(5-6-14-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate?
ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7018240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).