tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate

C9H19NO2S — CID 58618386

IUPACtert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate
SMILES[2H]C(S)C([2H])[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-7(5-6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1/i5D,6D/t5?,6?,7-
InChIKeyOERWQLISDJGWKJ-XOSOCEOQSA-N
MW207.34 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate (PubChem CID 58618386) has the molecular formula C9H19NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate
PubChem CID58618386
Molecular FormulaC9H19NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Nametert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate
SMILES[2H]C(S)C([2H])[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2S/c1-7(5-6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1/i5D,6D/t5?,6?,7-
InChIKeyOERWQLISDJGWKJ-XOSOCEOQSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-3,4-dideuterio-4-hydroxybutan-2-yl]carbamate
CID 58618391
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CID 91870544
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
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tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[(2R)-heptan-2-yl]carbamate
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tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
tert-butyl N-[1-[1-[1-(propan-2-ylcarbamoylamino)propan-2-ylcarbamoylamino]propan-2-ylcarbamoylamino]propan-2-yl]carbamate
CID 21030199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate (CID 58618386) is tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate is [2H]C(S)C([2H])[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate?
The InChIKey is OERWQLISDJGWKJ-XOSOCEOQSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-7(5-6-13)10-8(11)12-9(2,3)4/h7,13H,5-6H2,1-4H3,(H,10,11)/t7-/m1/s1/i5D,6D/t5?,6?,7-.
What are the key properties of tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate has a molecular weight of 207.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 58618386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).