tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen

C15H31NO4S — CID 145375423

IUPACtert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen
SMILESCC(C)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C15H29NO4S.H2/c1-11(2)13(16-14(18)20-15(3,4)5)9-8-12(17)10-21(6,7)19;/h10-11,13H,8-9H2,1-7H3,(H,16,18);1H/t13-;/m1./s1
InChIKeyCKEIOJONGVLPLS-BTQNPOSSSA-N
MW321.48 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen

tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen (PubChem CID 145375423) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen
PubChem CID145375423
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Nametert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen
SMILESCC(C)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C15H29NO4S.H2/c1-11(2)13(16-14(18)20-15(3,4)5)9-8-12(17)10-21(6,7)19;/h10-11,13H,8-9H2,1-7H3,(H,16,18);1H/t13-;/m1./s1
InChIKeyCKEIOJONGVLPLS-BTQNPOSSSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 178106028
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674
methyl 2-[[5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 132521354
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-[(6S)-6,7-diamino-2-methylheptan-3-yl]carbamate
CID 130381371
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
tert-butyl N-[(2R)-3-methyl-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]diselanyl]butan-2-yl]carbamate
CID 139264879
tert-butyl N-[(2S)-1-iodo-3-methylbutan-2-yl]carbamate
CID 11141505
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-[3-methyl-1-(1-methylsulfonylpropan-2-ylamino)butan-2-yl]carbamate
CID 103913962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen (CID 145375423) is tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen is CC(C)[C@@H](CCC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen?
The InChIKey is CKEIOJONGVLPLS-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H29NO4S.H2/c1-11(2)13(16-14(18)20-15(3,4)5)9-8-12(17)10-21(6,7)19;/h10-11,13H,8-9H2,1-7H3,(H,16,18);1H/t13-;/m1./s1.
What are the key properties of tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen?
tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen has a molecular weight of 321.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 145375423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).