methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate

C10H13NO3S — CID 10868026

IUPACmethyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1cccs1)NC(C)=O
InChIInChI=1S/C10H13NO3S/c1-7(12)11-9(10(13)14-2)6-8-4-3-5-15-8/h3-5,9H,6H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyLHZZRXKRWQSIAY-VIFPVBQESA-N
MW227.28 g/mol
LogP0.97
Rot. Bonds4

About methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate

methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 10868026) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate
PubChem CID10868026
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1cccs1)NC(C)=O
InChIInChI=1S/C10H13NO3S/c1-7(12)11-9(10(13)14-2)6-8-4-3-5-15-8/h3-5,9H,6H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyLHZZRXKRWQSIAY-VIFPVBQESA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.97
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-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate (CID 10868026) is methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate is COC(=O)[C@H](Cc1cccs1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is LHZZRXKRWQSIAY-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(12)11-9(10(13)14-2)6-8-4-3-5-15-8/h3-5,9H,6H2,1-2H3,(H,11,12)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate?
methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 227.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 10868026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).