(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate

C8H17NO3S — CID 162390279

IUPAC(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
SMILES[2H]CC(C)(C)OC(=O)N[C@H](CO)CS
InChIInChI=1S/C8H17NO3S/c1-8(2,3)12-7(11)9-6(4-10)5-13/h6,10,13H,4-5H2,1-3H3,(H,9,11)/t6-/m1/s1/i1D
InChIKeyQJZIPROEVNIIPZ-NYVQFQNYSA-N
MW208.30 g/mol
LogP0.80
Rot. Bonds3

About (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate

(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate (PubChem CID 162390279) has the molecular formula C8H17NO3S and a molecular weight of 208.30 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
PubChem CID162390279
Molecular FormulaC8H17NO3S
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
SMILES[2H]CC(C)(C)OC(=O)N[C@H](CO)CS
InChIInChI=1S/C8H17NO3S/c1-8(2,3)12-7(11)9-6(4-10)5-13/h6,10,13H,4-5H2,1-3H3,(H,9,11)/t6-/m1/s1/i1D
InChIKeyQJZIPROEVNIIPZ-NYVQFQNYSA-N
XLogP0.80
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[1-(hydroxymethoxy)-3-sulfanylpropan-2-yl]carbamate
CID 88898467
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropan-2-yl]carbamate
CID 88622275
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
(1-deuterio-2-methylpropan-2-yl) N-(1-hydroxypropyl)carbamate
CID 141231064
tert-butyl N-(1,5-dihydroxy-4,4-dimethylpentan-2-yl)carbamate
CID 20792131
tert-butyl N-[(2R)-4-amino-1-hydroxy-4-oxobutan-2-yl]carbamate
CID 51387393
tert-butyl N-(4-amino-1-hydroxy-4-oxobutan-2-yl)carbamate
CID 53396005
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 173145039
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate (CID 162390279) is (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate is [2H]CC(C)(C)OC(=O)N[C@H](CO)CS.
What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is QJZIPROEVNIIPZ-NYVQFQNYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-8(2,3)12-7(11)9-6(4-10)5-13/h6,10,13H,4-5H2,1-3H3,(H,9,11)/t6-/m1/s1/i1D.
What are the key properties of (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate?
(1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 208.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methylpropan-2-yl) N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 162390279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).