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

C10H21NO2S — CID 91870544

IUPACtert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
SMILES[2H][C@H]([C@@H](C)NC(=O)OC(C)(C)C)[C@@H]([2H])SC
InChIInChI=1S/C10H21NO2S/c1-8(6-7-14-5)11-9(12)13-10(2,3)4/h8H,6-7H2,1-5H3,(H,11,12)/t8-/m1/s1/i6D,7D/t6-,7+,8+/m0
InChIKeyBMTMDIGQXVWYDK-SVXACCDXSA-N
MW221.36 g/mol
LogP2.65
Rot. Bonds4

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

tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate (PubChem CID 91870544) has the molecular formula C10H21NO2S and a molecular weight of 221.36 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
PubChem CID91870544
Molecular FormulaC10H21NO2S
Molecular Weight221.36 g/mol
Exact Mass221.14
IUPAC Nametert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate
SMILES[2H][C@H]([C@@H](C)NC(=O)OC(C)(C)C)[C@@H]([2H])SC
InChIInChI=1S/C10H21NO2S/c1-8(6-7-14-5)11-9(12)13-10(2,3)4/h8H,6-7H2,1-5H3,(H,11,12)/t8-/m1/s1/i6D,7D/t6-,7+,8+/m0
InChIKeyBMTMDIGQXVWYDK-SVXACCDXSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-3,4-dideuterio-4-hydroxybutan-2-yl]carbamate
CID 58618391
tert-butyl N-[(2R)-3,4-dideuterio-4-sulfanylbutan-2-yl]carbamate
CID 58618386
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
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tert-butyl N-[(2R)-heptan-2-yl]carbamate
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2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
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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,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate (CID 91870544) is tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate is [2H][C@H]([C@@H](C)NC(=O)OC(C)(C)C)[C@@H]([2H])SC.
What is the InChIKey of tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate?
The InChIKey is BMTMDIGQXVWYDK-SVXACCDXSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(6-7-14-5)11-9(12)13-10(2,3)4/h8H,6-7H2,1-5H3,(H,11,12)/t8-/m1/s1/i6D,7D/t6-,7+,8+/m0.
What are the key properties of tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate has a molecular weight of 221.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4R)-3,4-dideuterio-4-methylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 91870544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).