AG01DDQH

1212864-57-7 | (2S)-2-[(tert-Butoxy)carbonylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

AG01DDQH

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CAS Number	1212864-57-7
Catalog Number	AG01DDQH
Chemical Name	(2S)-2-[(tert-Butoxy)carbonylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
IUPAC Name	(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
InChI	InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)23-15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChI Key	RMRFZVYLKTUKNA-NSHDSACASA-N
MDL Number	MFCD07371975
Molecular Formula	C15H18F3NO5
Molecular Weight	349.3023
SMILES	O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CC=CC(OC(F)(F)F)=C1
Synonyms	1212864-57-7, (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[3-(TRIFLUOROMETHOXY)PHENYL]PROPANOIC ACID, (S)-2-((tert-Butoxycarbonyl)amino)-3-(3-(trifluoromethoxy)phenyl)propanoic acid, KS-00000UBR, MFCD07371975, ZINC95749024, AKOS032947150, AB33425, DS-20169, (S)-2-((t-Butoxycarbonyl)amino)-3-(3-(trifluoromethoxy)phenyl)propanoic acid,

Complexity	447
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	349.114g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	349.306g/mol
Monoisotopic Mass	349.114g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	84.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

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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