tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane

C14H34N4O7S2 — CID 158547067

IUPACtert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane
SMILESCC(=O)[C@H](C)NN.CC(=O)[C@H](C)NNC(=O)OC(C)(C)C.CS(=O)(=O)O.S
InChIInChI=1S/C9H18N2O3.C4H10N2O.CH4O3S.H2S/c1-6(7(2)12)10-11-8(13)14-9(3,4)5;1-3(6-5)4(2)7;1-5(2,3)4;/h6,10H,1-5H3,(H,11,13);3,6H,5H2,1-2H3;1H3,(H,2,3,4);1H2/t6-;3-;;/m00../s1
InChIKeyLHIQVNVPCSFJHJ-NHTSJDNCSA-N
MW434.58 g/mol
LogP0.04
Rot. Bonds5

About tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane

tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane (PubChem CID 158547067) has the molecular formula C14H34N4O7S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane
PubChem CID158547067
Molecular FormulaC14H34N4O7S2
Molecular Weight434.58 g/mol
Exact Mass434.19
IUPAC Nametert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane
SMILESCC(=O)[C@H](C)NN.CC(=O)[C@H](C)NNC(=O)OC(C)(C)C.CS(=O)(=O)O.S
InChIInChI=1S/C9H18N2O3.C4H10N2O.CH4O3S.H2S/c1-6(7(2)12)10-11-8(13)14-9(3,4)5;1-3(6-5)4(2)7;1-5(2,3)4;/h6,10H,1-5H3,(H,11,13);3,6H,5H2,1-2H3;1H3,(H,2,3,4);1H2/t6-;3-;;/m00../s1
InChIKeyLHIQVNVPCSFJHJ-NHTSJDNCSA-N
XLogP0.04
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
CID 15014351
tert-butyl N-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]carbamate
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tert-butyl N-[(4-hydroxy-3-methylbutan-2-yl)amino]carbamate
CID 174652881
tert-butyl N-(2-methylpentan-3-ylamino)carbamate
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lithium;butane-2,3-dione;tert-butyl N-aminocarbamate;tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;tert-butyl N-[(E)-3-oxobutan-2-ylideneamino]carbamate;ethyl ethanimidate;(3S)-3-hydrazinylbutan-2-one;(3S)-3-(2-iminopropylamino)butan-2-one;methanesulfonic acid;(3S)-3-(3-methyl-1,2,4-triazol-1-yl)butan-2-one;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propanoic acid;(2S)-2-(3-methyl-1,2,4-triazol-1-yl)propan-1-one;sulfane;hydroxide;hydrochloride
CID 172941586
tert-butyl N-[(1-anilino-1-oxopropan-2-yl)amino]carbamate
CID 22718169
methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 10355838
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane?
The IUPAC name of tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane (CID 158547067) is tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane.
What is the SMILES notation for tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane?
The canonical SMILES for tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane is CC(=O)[C@H](C)NN.CC(=O)[C@H](C)NNC(=O)OC(C)(C)C.CS(=O)(=O)O.S.
What is the InChIKey of tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane?
The InChIKey is LHIQVNVPCSFJHJ-NHTSJDNCSA-N. The full InChI is InChI=1S/C9H18N2O3.C4H10N2O.CH4O3S.H2S/c1-6(7(2)12)10-11-8(13)14-9(3,4)5;1-3(6-5)4(2)7;1-5(2,3)4;/h6,10H,1-5H3,(H,11,13);3,6H,5H2,1-2H3;1H3,(H,2,3,4);1H2/t6-;3-;;/m00../s1.
What are the key properties of tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane?
tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane has a molecular weight of 434.58 g/mol, XLogP of 0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-3-oxobutan-2-yl]amino]carbamate;(3S)-3-hydrazinylbutan-2-one;methanesulfonic acid;sulfane is sourced from PubChem (CID 158547067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).