AG003OEO

269726-74-1 | (R)-3-((tert-Butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoic acid

AG003OEO

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CAS Number	269726-74-1
Catalog Number	AG003OEO(AGN-PC-0R2UVE)
Chemical Name	(R)-3-((tert-Butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoic acid
IUPAC Name	(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
InChI	InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
InChI Key	ATUJVGXTABSYTK-GFCCVEGCSA-N
MDL Number	MFCD01860969
Molecular Formula	C16H20F3NO4
Molecular Weight	347.3295
SMILES	O=C(O)C[C@H](NC(OC(C)(C)C)=O)CC1=CC=CC(C(F)(F)F)=C1
Synonyms	269726-74-1, Boc-(R)-3-Amino-4-(3-trifluoromethyl-phenyl)-butyric acid, (R)-3-((tert-butoxycarbonyl)amino)-4-(3-(trifluoromethyl)phenyl)butanoic acid, Boc-3-trifluoromethyl-D-beta-homophenylalanine, Boc-D-?-HoPhe(3-CF3)-OH, ZINC2385887, MFCD01860969, CB-1308, RTR-012157, (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic Acid, AC-22255, ACM269726741, AK188134, CC-24867, PS-12290, TR-012157, FT-0644227, C-20531, (3R)-3-(tert-butoxycarbonylamino)-4-[3-(trifluoromethyl)phenyl]butanoic acid, (3R)-3-(tert-butoxycarbonylamino)-4-[3-(trifluoromethyl)phenyl]butyric acid, (3R)-3-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid, (R)-3-(tert-butoxycarbonylamino)-4-(3-(trifluoromethyl)phenyl)butanoic acid, (3R)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid, CID7009814, Boc-(R)-3-Amino-4-(3-trifluoromethylphenyl)butanoic acid, Boc-(R)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid, Benzenebutanoic acid, ss-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-, (ssR)-,

Complexity	446
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	347.134g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	347.334g/mol
Monoisotopic Mass	347.134g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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