methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C11H15NO3S — CID 22212225

IUPACmethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C11H15NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h4-7,9H,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyQQRCUPKKZCTUFI-VIFPVBQESA-N
MW241.31 g/mol
LogP1.68
Rot. Bonds4

About methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 22212225) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID22212225
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C11H15NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h4-7,9H,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeyQQRCUPKKZCTUFI-VIFPVBQESA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 22212225) is methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is COC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is QQRCUPKKZCTUFI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h4-7,9H,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 241.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 22212225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).