methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C14H25NO6S — CID 178106028

IUPACmethyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCOC(=O)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6S/c1-14(2,3)21-13(18)15-11(12(17)20-4)8-7-10(16)9-22(5,6)19/h9,11H,7-8H2,1-6H3,(H,15,18)/t11-/m1/s1
InChIKeyXERUTVTVZHKNOX-LLVKDONJSA-N
MW335.42 g/mol
LogP0.75
Rot. Bonds6

About methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 178106028) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID178106028
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Namemethyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCOC(=O)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6S/c1-14(2,3)21-13(18)15-11(12(17)20-4)8-7-10(16)9-22(5,6)19/h9,11H,7-8H2,1-6H3,(H,15,18)/t11-/m1/s1
InChIKeyXERUTVTVZHKNOX-LLVKDONJSA-N
XLogP0.75
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate with MolForge

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Related Compounds

methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen
CID 145375423
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
methyl 7-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohept-6-enoate
CID 72538893
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174948057

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 178106028) is methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is COC(=O)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is XERUTVTVZHKNOX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-14(2,3)21-13(18)15-11(12(17)20-4)8-7-10(16)9-22(5,6)19/h9,11H,7-8H2,1-6H3,(H,15,18)/t11-/m1/s1.
What are the key properties of methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 335.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 178106028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).