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(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propanoic acid

(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propanoic acid

CAS: 205445-51-8

Formula: C14H17F2NO4

SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CC=C(F)C(F)=C1)C(O)=O

IUPAC: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-difluorophenyl)propanoic acid

InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1

Composition: C (55.81%), H (5.69%), F (12.61%), N (4.65%), O (21.24%)

Molar Mass: 301.29

Atom Count: 38

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 301.112564357
Formal Charge 0
FSP3 0.43
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey CYAOPVHXASZUDE-LLVKDONJSA-N
Lipinski's Rule of Five 1
Molar Refractivity 70.42
Topological Polar Surface Area 75.63
Polarizability 27.03
Ring Count 1
Rotatable Bond Count 6

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