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1315449-99-0 | D-Phenylalanine, α-methyl-4-(trifluoromethyl)-, ethyl ester, hydrochloride, hydrate (1:1:1)
CAS No: 1315449-99-0 Catalog No: AG000ZEK MDL No:
Product Description
Catalog Number:
AG000ZEK
Chemical Name:
D-Phenylalanine, α-methyl-4-(trifluoromethyl)-, ethyl ester, hydrochloride, hydrate (1:1:1)
CAS Number:
1315449-99-0
Molecular Formula:
C13H19ClF3NO3
Molecular Weight:
329.7431
IUPAC Name:
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate;hydrate;hydrochloride
InChI:
InChI=1S/C13H16F3NO2.ClH.H2O/c1-3-19-11(18)12(2,17)8-9-4-6-10(7-5-9)13(14,15)16;;/h4-7H,3,8,17H2,1-2H3;1H;1H2/t12-;;/m1../s1
InChI Key:
RUUKZOPTTLWCNM-CURYUGHLSA-N
SMILES:
CCOC(=O)[C@@](Cc1ccc(cc1)C(F)(F)F)(N)C.O.Cl
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
329.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
329.744g/mol
Monoisotopic Mass:
329.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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