O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C12H23NO3S — CID 162514710

IUPACO-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=S)OC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-8(9(17)15-11(2,3)4)13-10(14)16-12(5,6)7/h8H,1-7H3,(H,13,14)/t8-/m1/s1
InChIKeyDYUVZXXQMKAFAF-MRVPVSSYSA-N
MW261.39 g/mol
LogP3.04
Rot. Bonds2

About O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 162514710) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameO-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID162514710
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameO-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=S)OC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-8(9(17)15-11(2,3)4)13-10(14)16-12(5,6)7/h8H,1-7H3,(H,13,14)/t8-/m1/s1
InChIKeyDYUVZXXQMKAFAF-MRVPVSSYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate
CID 166659302
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylphosphonous acid
CID 19880117
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 162514710) is O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is C[C@@H](NC(=O)OC(C)(C)C)C(=S)OC(C)(C)C.
What is the InChIKey of O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is DYUVZXXQMKAFAF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8(9(17)15-11(2,3)4)13-10(14)16-12(5,6)7/h8H,1-7H3,(H,13,14)/t8-/m1/s1.
What are the key properties of O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 261.39 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 162514710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).