methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate

C11H19NO3S — CID 97246767

IUPACmethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
SMILESCC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1
InChIInChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJMPFGYHPOJUCDQ-GZMMTYOYSA-N
MW245.34 g/mol
LogP1.20
Rot. Bonds4

About methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate

methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate (PubChem CID 97246767) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
PubChem CID97246767
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate
SMILESCC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1
InChIInChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJMPFGYHPOJUCDQ-GZMMTYOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The IUPAC name of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate (CID 97246767) is methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The canonical SMILES for methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate is CC[C@H](C)C(=O)N[C@]1(C(=O)OC)CCSC1.
What is the InChIKey of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
The InChIKey is JMPFGYHPOJUCDQ-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-8(2)9(13)12-11(10(14)15-3)5-6-16-7-11/h8H,4-7H2,1-3H3,(H,12,13)/t8-,11+/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate?
methyl (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate 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 (3S)-3-[[(2S)-2-methylbutanoyl]amino]thiolane-3-carboxylate is sourced from PubChem (CID 97246767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).