methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

C12H19NO5S — CID 6711600

IUPACmethyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=S)N1C(=O)[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3/t7-,8+,9+/m0/s1
InChIKeyOMDGQNRQLWWZAX-DJLDLDEBSA-N
MW289.35 g/mol
LogP0.32
Rot. Bonds4

About methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate

methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (PubChem CID 6711600) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
PubChem CID6711600
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namemethyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=S)N1C(=O)[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3/t7-,8+,9+/m0/s1
InChIKeyOMDGQNRQLWWZAX-DJLDLDEBSA-N
XLogP0.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate (CID 6711600) is methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is COC(=O)[C@H]1COC(=S)N1C(=O)[C@@H](C)[C@H](O)C(C)C.
What is the InChIKey of methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
The InChIKey is OMDGQNRQLWWZAX-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-6(2)9(14)7(3)10(15)13-8(11(16)17-4)5-18-12(13)19/h6-9,14H,5H2,1-4H3/t7-,8+,9+/m0/s1.
What are the key properties of methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate?
methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-2-sulfanylidene-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 6711600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).