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119777-90-1 | L-Alaninamide, N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]- (9CI)
CAS No: 119777-90-1 Catalog No: AG000PM9 MDL No:
Product Description
Catalog Number:
AG000PM9
Chemical Name:
L-Alaninamide, N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]- (9CI)
CAS Number:
119777-90-1
Molecular Formula:
C18H21F6N3O3
Molecular Weight:
441.3681
IUPAC Name:
(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(2S)-2-[4-(trifluoromethyl)anilino]propanoyl]pentanamide
InChI:
InChI=1S/C18H21F6N3O3/c1-9(2)8-13(26-16(30)18(22,23)24)15(29)27-14(28)10(3)25-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13,25H,8H2,1-3H3,(H,26,30)(H,27,28,29)/t10-,13-/m0/s1
InChI Key:
AXGRINIFANQBKQ-GWCFXTLKSA-N
SMILES:
CC(C[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)C)NC(=O)C(F)(F)F)C
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
441.149g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
441.374g/mol
Monoisotopic Mass:
441.149g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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