tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate

C12H23NO4S — CID 177284674

IUPACtert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
SMILESC[C@H](CC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-9(7-10(14)8-18(5,6)16)13-11(15)17-12(2,3)4/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m1/s1
InChIKeyIIARZGBEJPQTCR-SECBINFHSA-N
MW277.39 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate (PubChem CID 177284674) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
PubChem CID177284674
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nametert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
SMILESC[C@H](CC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4S/c1-9(7-10(14)8-18(5,6)16)13-11(15)17-12(2,3)4/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m1/s1
InChIKeyIIARZGBEJPQTCR-SECBINFHSA-N
XLogP1.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.21
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

tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
tert-butyl N-[(3R)-7-[dimethyl(oxo)-λ6-sulfanylidene]-2-methyl-6-oxoheptan-3-yl]carbamate;molecular hydrogen
CID 145375423
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
methyl (2R)-6-[dimethyl(oxo)-λ6-sulfanylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 178106028
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[(E)-6-[methoxy(methyl)amino]-4-oxohex-5-en-2-yl]carbamate
CID 23573256
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
tert-butyl N-[(2R)-1-chlorosulfonylpropan-2-yl]carbamate
CID 130666310
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate (CID 177284674) is tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate is C[C@H](CC(=O)C=S(C)(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate?
The InChIKey is IIARZGBEJPQTCR-SECBINFHSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(7-10(14)8-18(5,6)16)13-11(15)17-12(2,3)4/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate has a molecular weight of 277.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate is sourced from PubChem (CID 177284674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).