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27019-47-2 | H-β-Ala-Obzl.TosOH
CAS No: 27019-47-2 Catalog No: AG003VG7 MDL No:MFCD00039061
Product Description
Catalog Number:
AG003VG7
Chemical Name:
H-β-Ala-Obzl.TosOH
CAS Number:
27019-47-2
Molecular Formula:
C17H21NO5S
Molecular Weight:
351.4173
MDL Number:
MFCD00039061
IUPAC Name:
benzyl 3-aminopropanoate;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
InChI Key:
FRHWYVGCFUQMJR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCCC(=O)OCc1ccccc1
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.114g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
351.417g/mol
Monoisotopic Mass:
351.114g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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