AG00DBVL

501015-17-4 | (R)-3-((Tert-Butoxycarbonyl)Amino)-3-(2-(Trifluoromethyl)Phenyl)Propanoic Acid

AG00DBVL

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CAS Number	501015-17-4
Catalog Number	AG00DBVL(AGN-PC-0WACMQ)
Chemical Name	(R)-3-((Tert-Butoxycarbonyl)Amino)-3-(2-(Trifluoromethyl)Phenyl)Propanoic Acid
IUPAC Name	(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
InChI	InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
InChI Key	DYZRXQICSTZZKP-LLVKDONJSA-N
MDL Number	MFCD03427963
Molecular Formula	C15H18F3NO4
Molecular Weight	333.3029
SMILES	O=C(O)C[C@@H](NC(OC(C)(C)C)=O)C1=CC=CC=C1C(F)(F)F
Synonyms	501015-17-4, (R)-3-((tert-Butoxycarbonyl)amino)-3-(2-(trifluoromethyl)phenyl)propanoic acid, Boc-(R)-3-Amino-3-(2-trifluoromethyl-phenyl)-propionic acid, (R)-Boc-2-(trifluoromethyl)-beta-Phe-OH, Boc-(R)-3-amino-3-(2-trifluoromethylphenyl)propionic acid, (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid, AC1MC5M1, CTK4J2141, Boc-D-?-Phe(2-CF3)-OH, DTXSID70375873, ZINC2585857, 6834AB, MFCD03427963, AKOS015948833, AB15252, CB-2926, AC-25352, ACM501015174, AJ-43618, SC-69444, (R)-Boc-2-(trifluoromethyl)-|A-Phe-OH, AX8225331, Boc-2-(trifluoromethyl)-L-|A-phenylalanine, RT-011602, TL80073836, A-8243, (R)-Boc-2-(trifluoromethyl)-beta-Phe-OH, >=98.0% (HPLC), Boc-(R)-3-Amino-3-(2-trifluoromethylphenyl)-propionic acid, Boc-S-3-Amino-3-(2-trifluoromethyl -phenyl)-propionic acid, (R)-3-(Boc-amino)-3-[2-(trifluoromethyl)phenyl]propionic acid, (3R)-3-[(TERT-BUTOXY)CARBONYLAMINO]-3-[2-(TRIFLUOROMETHYL)PHENYL]PROPANOIC ACI D, (3R)-3-[(TERT-BUTOXYCARBONYL)AMINO]-3-[2-(TRIFLUOROMETHYL)PHENYL]PROPANOIC ACID, (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid, Boc-?-Phe(2-CF3)-OH, C15H18F3NO4, CID2761729, (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenyl]propanoic Acid, 500770-77-4,

Complexity	431
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	333.119g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	333.307g/mol
Monoisotopic Mass	333.119g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
UN Code

Certificate of Analysis

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