tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate

C8H16N2O3S — CID 91112979

IUPACtert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NS
InChIInChI=1S/C8H16N2O3S/c1-8(2,3)13-7(12)9-5-4-6(11)10-14/h14H,4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKeyMSUAGOSOIKCCLR-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.86
Rot. Bonds3

About tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate

tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate (PubChem CID 91112979) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
PubChem CID91112979
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Nametert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NS
InChIInChI=1S/C8H16N2O3S/c1-8(2,3)13-7(12)9-5-4-6(11)10-14/h14H,4-5H2,1-3H3,(H,9,12)(H,10,11)
InChIKeyMSUAGOSOIKCCLR-UHFFFAOYSA-N
XLogP0.86
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.86
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-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]carbamate
CID 139351800
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
tert-butyl N-[3-oxo-3-(1,2,2-trifluoroethylamino)propyl]carbamate
CID 175576585
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate (CID 91112979) is tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NS.
What is the InChIKey of tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate?
The InChIKey is MSUAGOSOIKCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(2,3)13-7(12)9-5-4-6(11)10-14/h14H,4-5H2,1-3H3,(H,9,12)(H,10,11).
What are the key properties of tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate?
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate has a molecular weight of 220.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate is sourced from PubChem (CID 91112979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).