methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate

C12H25NO6S — CID 173435618

IUPACmethyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(CC)CC.COS(=O)(=O)O
InChIInChI=1S/C11H21NO2.CH4O4S/c1-5-10(6-2)12-7-8-14-11(13)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3;1H3,(H,2,3,4)
InChIKeyKZAUHAFARZNLFF-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.32
Rot. Bonds8

About methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate

methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate (PubChem CID 173435618) has the molecular formula C12H25NO6S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate
PubChem CID173435618
Molecular FormulaC12H25NO6S
Molecular Weight311.40 g/mol
Exact Mass311.14
IUPAC Namemethyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(CC)CC.COS(=O)(=O)O
InChIInChI=1S/C11H21NO2.CH4O4S/c1-5-10(6-2)12-7-8-14-11(13)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3;1H3,(H,2,3,4)
InChIKeyKZAUHAFARZNLFF-UHFFFAOYSA-N
XLogP1.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxybutanoylamino)ethyl 2-methylprop-2-enoate
CID 166937691
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
methyl hydrogen sulfate;trimethyl-[2-methyl-4-(2-methylprop-2-enoyloxy)butan-2-yl]azanium;chloride
CID 174732478
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
CID 87705635
CID 87705635
2-(propylamino)ethyl 2-methylprop-2-enoate
CID 18325626
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-(iodoamino)ethyl 2-methylprop-2-enoate
CID 144974054
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate?
The IUPAC name of methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate (CID 173435618) is methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate?
The canonical SMILES for methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(CC)CC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate?
The InChIKey is KZAUHAFARZNLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.CH4O4S/c1-5-10(6-2)12-7-8-14-11(13)9(3)4;1-5-6(2,3)4/h10,12H,3,5-8H2,1-2,4H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate?
methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate has a molecular weight of 311.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-(pentan-3-ylamino)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 173435618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).