1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid

C11H18N2O5S — CID 87757557

IUPAC1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)(CNC(=O)C=C)S(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-4-9(14)12-7-11(6-3,19(16,17)18)8-13-10(15)5-2/h4-5H,1-2,6-8H2,3H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyGRLZSRMADFXZHF-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.37
Rot. Bonds8

About 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid

1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid (PubChem CID 87757557) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
PubChem CID87757557
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)(CNC(=O)C=C)S(=O)(=O)O
InChIInChI=1S/C11H18N2O5S/c1-4-9(14)12-7-11(6-3,19(16,17)18)8-13-10(15)5-2/h4-5H,1-2,6-8H2,3H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeyGRLZSRMADFXZHF-UHFFFAOYSA-N
XLogP-0.37
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid with MolForge

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Related Compounds

N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764
2-hydroxy-2-methyl-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174974804
potassium;2,2-dimethyl-3-(prop-2-enoylamino)propane-1-sulfonic acid;hydride
CID 174745288
3-ethylpentane-3-sulfonic acid
CID 20540424
azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
CID 174730556
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
N-[2-(2-methylbutan-2-ylsulfonyl)ethyl]prop-2-enamide
CID 123332492
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345
N-ethylprop-2-enamide;N-methylmethanamine
CID 22381553
sodium;hydride;(prop-2-enoylamino)methanesulfonic acid
CID 173449632

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid?
The IUPAC name of 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid (CID 87757557) is 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid.
What is the SMILES notation for 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid?
The canonical SMILES for 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid is C=CC(=O)NCC(CC)(CNC(=O)C=C)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid?
The InChIKey is GRLZSRMADFXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-4-9(14)12-7-11(6-3,19(16,17)18)8-13-10(15)5-2/h4-5H,1-2,6-8H2,3H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid?
1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid has a molecular weight of 290.34 g/mol, XLogP of -0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]butane-2-sulfonic acid is sourced from PubChem (CID 87757557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).