[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate

C9H17NO4S — CID 87327562

IUPAC[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
SMILESC=C(C)C(=O)NCC(C)COS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(2)9(11)10-5-8(3)6-14-15(4,12)13/h8H,1,5-6H2,2-4H3,(H,10,11)
InChIKeyLLHPWAAWTDCWKD-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.29
Rot. Bonds6

About [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate

[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate (PubChem CID 87327562) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
PubChem CID87327562
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
SMILESC=C(C)C(=O)NCC(C)COS(C)(=O)=O
InChIInChI=1S/C9H17NO4S/c1-7(2)9(11)10-5-8(3)6-14-15(4,12)13/h8H,1,5-6H2,2-4H3,(H,10,11)
InChIKeyLLHPWAAWTDCWKD-UHFFFAOYSA-N
XLogP0.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
CID 54533259
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
2-methyl-N-[2-methyl-3-[3-methyl-4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
CID 139442661
N-(2-amino-2-methylsulfonylethyl)-2-methylprop-2-enamide
CID 174440551
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl]-2-methylprop-2-enamide
CID 175714960
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
2-methyl-N-[2-[(2-methylprop-2-enoylamino)methyl]-3-(propan-2-ylamino)propyl]prop-2-enamide
CID 89088591
methyl-[(2-methylprop-2-enoylamino)methoxy]phosphinic acid
CID 90210674

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate?
The IUPAC name of [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate (CID 87327562) is [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate.
What is the SMILES notation for [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate?
The canonical SMILES for [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate is C=C(C)C(=O)NCC(C)COS(C)(=O)=O.
What is the InChIKey of [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate?
The InChIKey is LLHPWAAWTDCWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(2)9(11)10-5-8(3)6-14-15(4,12)13/h8H,1,5-6H2,2-4H3,(H,10,11).
What are the key properties of [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate?
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate has a molecular weight of 235.30 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate is sourced from PubChem (CID 87327562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).