bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate

C14H24N2O6S — CID 174730556

IUPACbis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
SMILESC=CC(=O)NCC(C)(C)OS(=O)(=O)OC(C)(C)CNC(=O)C=C
InChIInChI=1S/C14H24N2O6S/c1-7-11(17)15-9-13(3,4)21-23(19,20)22-14(5,6)10-16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18)
InChIKeyFKHLHNBHVWIATN-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.43
Rot. Bonds10

About bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate

bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate (PubChem CID 174730556) has the molecular formula C14H24N2O6S and a molecular weight of 348.42 g/mol. Its IUPAC name is bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate.

Molecular Properties

Compound Namebis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
PubChem CID174730556
Molecular FormulaC14H24N2O6S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC Namebis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
SMILESC=CC(=O)NCC(C)(C)OS(=O)(=O)OC(C)(C)CNC(=O)C=C
InChIInChI=1S/C14H24N2O6S/c1-7-11(17)15-9-13(3,4)21-23(19,20)22-14(5,6)10-16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18)
InChIKeyFKHLHNBHVWIATN-UHFFFAOYSA-N
XLogP0.43
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-2-propan-2-yloxypropyl)prop-2-enamide
CID 167098282
potassium;hydride;[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfite
CID 174951476
2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174974804
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
CID 87757557
potassium;2,2-dimethyl-3-(prop-2-enoylamino)propane-1-sulfonic acid;hydride
CID 174745288
N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
CID 89037508
N-(3-ethoxy-3-methylbutyl)prop-2-enamide
CID 123897679
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764
N-[2-(2-methylbutan-2-ylsulfonyl)ethyl]prop-2-enamide
CID 123332492
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate?
The IUPAC name of bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate (CID 174730556) is bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate.
What is the SMILES notation for bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate?
The canonical SMILES for bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate is C=CC(=O)NCC(C)(C)OS(=O)(=O)OC(C)(C)CNC(=O)C=C.
What is the InChIKey of bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate?
The InChIKey is FKHLHNBHVWIATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6S/c1-7-11(17)15-9-13(3,4)21-23(19,20)22-14(5,6)10-16-12(18)8-2/h7-8H,1-2,9-10H2,3-6H3,(H,15,17)(H,16,18).
What are the key properties of bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate?
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate has a molecular weight of 348.42 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate is sourced from PubChem (CID 174730556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).