3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate

C12H24N2O4S — CID 87201956

IUPAC3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate
SMILESC=C(C)C(=O)NCCCOS(=O)(=O)CCC(C)(C)N
InChIInChI=1S/C12H24N2O4S/c1-10(2)11(15)14-7-5-8-18-19(16,17)9-6-12(3,4)13/h1,5-9,13H2,2-4H3,(H,14,15)
InChIKeyZOHVMAHUGAZLHG-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.54
Rot. Bonds9

About 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate

3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate (PubChem CID 87201956) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate
PubChem CID87201956
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate
SMILESC=C(C)C(=O)NCCCOS(=O)(=O)CCC(C)(C)N
InChIInChI=1S/C12H24N2O4S/c1-10(2)11(15)14-7-5-8-18-19(16,17)9-6-12(3,4)13/h1,5-9,13H2,2-4H3,(H,14,15)
InChIKeyZOHVMAHUGAZLHG-UHFFFAOYSA-N
XLogP0.54
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Related Compounds

magnesium;hydride;2-(2-methylprop-2-enoylamino)ethyl 2-(2-methylprop-2-enoylamino)ethanesulfonate
CID 174803030
4-(2-methylprop-2-enoylamino)butyl acetate
CID 87413342
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
N-(3-aminopropyl)-2-methylprop-2-enamide
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tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
N-[3-(5,5-dimethylhexan-3-yloxy)propyl]-2-methylprop-2-enamide
CID 142381966
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
N-(2-amino-2-methylpropyl)-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 159640819
N-(3-aminopropyl)-2-methylprop-2-enamide;molecular hydrogen
CID 143745168

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate?
The IUPAC name of 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate (CID 87201956) is 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate.
What is the SMILES notation for 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate?
The canonical SMILES for 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate is C=C(C)C(=O)NCCCOS(=O)(=O)CCC(C)(C)N.
What is the InChIKey of 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate?
The InChIKey is ZOHVMAHUGAZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-10(2)11(15)14-7-5-8-18-19(16,17)9-6-12(3,4)13/h1,5-9,13H2,2-4H3,(H,14,15).
What are the key properties of 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate?
3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate has a molecular weight of 292.40 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoylamino)propyl 3-amino-3-methylbutane-1-sulfonate is sourced from PubChem (CID 87201956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).