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

C11H19NO3S — CID 57301076

IUPACmethyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCS1)C(C)C
InChIInChI=1S/C11H19NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyPZUXTBDHIHIEEL-GKAPJAKFSA-N
MW245.34 g/mol
LogP1.20
Rot. Bonds4

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

methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate (PubChem CID 57301076) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
PubChem CID57301076
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCS1)C(C)C
InChIInChI=1S/C11H19NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyPZUXTBDHIHIEEL-GKAPJAKFSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate (CID 57301076) is methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate is COC(=O)[C@@H](NC(=O)C1CCCS1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
The InChIKey is PZUXTBDHIHIEEL-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-7(2)9(11(14)15-3)12-10(13)8-5-4-6-16-8/h7-9H,4-6H2,1-3H3,(H,12,13)/t8?,9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate?
methyl (2S)-3-methyl-2-(thiolane-2-carbonylamino)butanoate has a molecular weight of 245.34 g/mol, XLogP of 1.20, 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-(thiolane-2-carbonylamino)butanoate is sourced from PubChem (CID 57301076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).