tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate

C13H25NO4S2 — CID 123820538

IUPACtert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)(CO)CSSC(C)(C)C
InChIInChI=1S/C13H25NO4S2/c1-11(2,3)18-10(17)14-13(7-15,8-16)9-19-20-12(4,5)6/h7,16H,8-9H2,1-6H3,(H,14,17)
InChIKeyNECUTGXPESZWDC-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate (PubChem CID 123820538) has the molecular formula C13H25NO4S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate
PubChem CID123820538
Molecular FormulaC13H25NO4S2
Molecular Weight323.48 g/mol
Exact Mass323.12
IUPAC Nametert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)(CO)CSSC(C)(C)C
InChIInChI=1S/C13H25NO4S2/c1-11(2,3)18-10(17)14-13(7-15,8-16)9-19-20-12(4,5)6/h7,16H,8-9H2,1-6H3,(H,14,17)
InChIKeyNECUTGXPESZWDC-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
CID 59460326
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-(1-hydroxy-2,4-dimethylpent-3-en-2-yl)carbamate
CID 166473368
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
CID 71437506
tert-butyl N-(2,4-dimethyl-1-oxopentan-2-yl)carbamate
CID 84726178
2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
tert-butyl N-[(2S)-2-methyl-1-oxohexan-2-yl]carbamate
CID 122599124
tert-butyl N-(2-cyclopropyl-1-oxopropan-2-yl)carbamate
CID 84723535
tert-butyl N-[(2S)-1-hydroxy-2-methyl-3-oxopentan-2-yl]carbamate
CID 144773480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate (CID 123820538) is tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)(CO)CSSC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate?
The InChIKey is NECUTGXPESZWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S2/c1-11(2,3)18-10(17)14-13(7-15,8-16)9-19-20-12(4,5)6/h7,16H,8-9H2,1-6H3,(H,14,17).
What are the key properties of tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate has a molecular weight of 323.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(tert-butyldisulfanyl)-2-formyl-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 123820538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).