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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid

CAS: 247113-86-6

Formula: C25H20F3NO4

SMILES: OC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)F)NC(=O)OCC1C2=CC=CC=C2C2=C1C=CC=C2

IUPAC: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1

Composition: C (65.93%), H (4.43%), F (12.51%), N (3.08%), O (14.05%)

Molar Mass: 455.433

Atom Count: 53

Heavy Atom Count: 33

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 455.134442617
Formal Charge 0
FSP3 0.2
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey YMEGJWTUWMVZPD-QFIPXVFZSA-N
Lipinski's Rule of Five
Molar Refractivity 115.17
Topological Polar Surface Area 75.63
Polarizability 44.56
Ring Count 4
Rotatable Bond Count 8

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95% <6 Days 247113-86-6 $14.95-$610.65$14.95$33.35$164.45$277.15$610.65
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