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1-Propanesulfonic acid,2-methyl-3-[(2-methyl-1-oxo-2-propen-1-yl)amino]- structure
1-Propanesulfonic acid,2-methyl-3-[(2-methyl-1-oxo-2-propen-1-yl)amino]- structure

1-Propanesulfonic acid,2-methyl-3-[(2-methyl-1-oxo-2-propen-1-yl)amino]-

Iupac Name:(3S)-4-amino-3-(4-methylphenyl)butanoic acid
CAS No.:67774-90-7
Molecular Weight:193.246
1. Names and Identifiers
1.1 Name
1-Propanesulfonic acid,2-methyl-3-[(2-methyl-1-oxo-2-propen-1-yl)amino]-
1.2 Synonyms

1-Propanesulfonicacid, 2-methyl-3-[(2-methyl-1-oxo-2-propenyl)amino]- (9CI) 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid 2-methyl-3-[(2-methyl-1-oxo-2-propenyl)amino]-1-propanesulfonic acid AC1MI7FJ einecs 279-529-6

1.3 CAS No.
67774-90-7
1.4 CID
794533
1.5 Molecular Formula
C21H31CLO3 (isomer)
1.6 Inchi
InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1
1.7 InChkey
MSZRPURXKHMSFF-SNVBAGLBSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(CC(=O)O)CN
1.9 Isomers Smiles
CC1=CC=C(C=C1)[C@H](CC(=O)O)CN
2. Properties
2.1 Density
0.992
2.2 Boiling Point
°Cat760mmHg
2.3 Refractive Index
1.557
2.4 Flash Point
175.6°C
3. Computational chemical data
  • Molecular Weight:193.246g/mol
  • Molecular Formula:C21H31CLO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:193.110278721
  • Monoisotopic Mass:193.110278721
  • Complexity:186
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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