2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid

C16H30N2O5S — CID 18366434

IUPAC2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid
SMILESC=C(C)C(=O)NC(CCCCCCCCC=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H30N2O5S/c1-14(2)16(20)18-15(17-11-13-24(21,22)23)10-8-6-4-3-5-7-9-12-19/h12,15,17H,1,3-11,13H2,2H3,(H,18,20)(H,21,22,23)
InChIKeyJJKGSHVOLPUGFG-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.80
Rot. Bonds15

About 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid

2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid (PubChem CID 18366434) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid
PubChem CID18366434
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid
SMILESC=C(C)C(=O)NC(CCCCCCCCC=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H30N2O5S/c1-14(2)16(20)18-15(17-11-13-24(21,22)23)10-8-6-4-3-5-7-9-12-19/h12,15,17H,1,3-11,13H2,2H3,(H,18,20)(H,21,22,23)
InChIKeyJJKGSHVOLPUGFG-UHFFFAOYSA-N
XLogP1.80
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
N-[1-(dodecylamino)propyl]-2-methylprop-2-enamide
CID 174981821
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
2-(2-methyloctadec-9-enoylamino)ethanesulfonic acid
CID 54510106
2-(icosan-8-ylamino)ethanesulfonic acid
CID 170315512
2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
N-[4-(dibutylamino)butan-2-yl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174880311
10-methyl-9-oxoundec-10-enal
CID 173103991
2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
N-[1-(dimethylamino)propyl]-2-methylprop-2-enamide;propane-1-sulfonic acid
CID 174106634

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid (CID 18366434) is 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid is C=C(C)C(=O)NC(CCCCCCCCC=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid?
The InChIKey is JJKGSHVOLPUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-14(2)16(20)18-15(17-11-13-24(21,22)23)10-8-6-4-3-5-7-9-12-19/h12,15,17H,1,3-11,13H2,2H3,(H,18,20)(H,21,22,23).
What are the key properties of 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid?
2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid has a molecular weight of 362.49 g/mol, XLogP of 1.80, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylprop-2-enoylamino)-10-oxodecyl]amino]ethanesulfonic acid is sourced from PubChem (CID 18366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).