tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate

C10H20N2O6S — CID 59656916

IUPACtert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate
SMILESCCNC(=O)[C@@H](CSOOO)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-5-11-8(13)7(6-19-18-17-15)12-9(14)16-10(2,3)4/h7,15H,5-6H2,1-4H3,(H,11,13)(H,12,14)/t7-/m1/s1
InChIKeyCGFPYXNKUWNHRA-SSDOTTSWSA-N
MW296.35 g/mol
LogP1.09
Rot. Bonds7

About tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate (PubChem CID 59656916) has the molecular formula C10H20N2O6S and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate
PubChem CID59656916
Molecular FormulaC10H20N2O6S
Molecular Weight296.35 g/mol
Exact Mass296.10
IUPAC Nametert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate
SMILESCCNC(=O)[C@@H](CSOOO)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-5-11-8(13)7(6-19-18-17-15)12-9(14)16-10(2,3)4/h7,15H,5-6H2,1-4H3,(H,11,13)(H,12,14)/t7-/m1/s1
InChIKeyCGFPYXNKUWNHRA-SSDOTTSWSA-N
XLogP1.09
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
tert-butyl N-[2-(trioxidanylsulfanyl)ethyl]carbamate
CID 58676253
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-[3-hydroxy-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]carbamate
CID 22253941
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate (CID 59656916) is tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate is CCNC(=O)[C@@H](CSOOO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate?
The InChIKey is CGFPYXNKUWNHRA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H20N2O6S/c1-5-11-8(13)7(6-19-18-17-15)12-9(14)16-10(2,3)4/h7,15H,5-6H2,1-4H3,(H,11,13)(H,12,14)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate has a molecular weight of 296.35 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(ethylamino)-1-oxo-3-(trioxidanylsulfanyl)propan-2-yl]carbamate is sourced from PubChem (CID 59656916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).