methyl (2S)-2-acetamido-3-sulfanylpropanoate

C6H11NO3S — CID 736263

IUPACmethyl (2S)-2-acetamido-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)NC(C)=O
InChIInChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyQTKAQJWFVXPIFV-RXMQYKEDSA-N
MW177.22 g/mol
LogP-0.41
Rot. Bonds3

About methyl (2S)-2-acetamido-3-sulfanylpropanoate

methyl (2S)-2-acetamido-3-sulfanylpropanoate (PubChem CID 736263) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-sulfanylpropanoate
PubChem CID736263
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Namemethyl (2S)-2-acetamido-3-sulfanylpropanoate
SMILESCOC(=O)[C@@H](CS)NC(C)=O
InChIInChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKeyQTKAQJWFVXPIFV-RXMQYKEDSA-N
XLogP-0.41
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-sulfanylpropanoate (CID 736263) is methyl (2S)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-sulfanylpropanoate is COC(=O)[C@@H](CS)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is QTKAQJWFVXPIFV-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3-sulfanylpropanoate?
methyl (2S)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 177.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 736263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).