methyl 2-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate

methyl 2-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate

Formula: C16H20F3NO7S

SMILES: COC(=O)C(CC1=CC=C(OS(=O)(=O)C(F)(F)F)C=C1)NC(=O)OC(C)(C)C

IUPAC: methyl 2-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethanesulfonyloxy)phenyl]propanoate

InChI: InChI=1/C16H20F3NO7S/c1-15(2,3)26-14(22)20-12(13(21)25-4)9-10-5-7-11(8-6-10)27-28(23,24)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,20,22)

Composition: C (44.96%), H (4.72%), F (13.34%), N (3.28%), O (26.20%), S (7.50%)

Molar Mass: 427.39

Atom Count: 48

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	427.091257651
Formal Charge	0
FSP3	0.5
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	JZWGAKDJDOFGPF-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	89.94
Topological Polar Surface Area	108
Polarizability	35.91
Ring Count	1
Rotatable Bond Count	10

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Purity	LeadTime	Formula		UnitPrice
98%	<10 Days	C16H20F3NO7S		Quote Only