AG007P06

218608-99-2 | (S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid

AG007P06

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CAS Number	218608-99-2
Catalog Number	AG007P06(AGN-PC-0QYDXJ)
Chemical Name	(S)-3-((tert-Butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid
IUPAC Name	(3S)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
InChI	InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
InChI Key	PUMMDCKRQRQFAD-NSHDSACASA-N
MDL Number	MFCD01076279
Molecular Formula	C15H20FNO4
Molecular Weight	297.3220
SMILES	O=C(O)C[C@@H](NC(OC(C)(C)C)=O)CC1=CC=CC=C1F
Synonyms	218608-99-2, Boc-(S)-3-amino-4-(2-fluoro-phenyl)-butyric acid, Boc-(S)-3-Amino-4-(2-fluorophenyl)butyric acid, (S)-3-((tert-butoxycarbonyl)amino)-4-(2-fluorophenyl)butanoic acid, Boc-(S)-3-amino-4-(2-fluorophenyl)-butyric acid, (3S)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic Acid, Boc-(S)-3-Amino-4-(2-fluorophenyl)butanoic acid, (3S)-3-(tert-butoxycarbonylamino)-4-(2-fluorophenyl)butanoic acid, Boc-2-fluoro-L-beta-homophenylalanine, AC1MC59J, Boc-?-Homophe(2-F)-OH, SCHEMBL17015, Boc-2-fluoro-L-b-homophenylalanine, ZINC2572726, CB-820, MFCD01076279, AKOS015948853, AM84774, RTR-010249, AC-22198, ACM218608992, AK188087, AN-29518, AS-48770, CC-24882, TR-010249, FT-0644004, (S)-2-Fluoro-b-(Boc-amino)benzenebutanoic acid, 608B992, C-18624, (3S)-3-(tert-butoxycarbonylamino)-4-(2-fluorophenyl)butyric acid, (S)-3-(tert-butoxycarbonylamino)-4-(2-fluorophenyl)butanoic acid, (S)-N-(tert-Butoxycarbonyl)-3-amino-4-(2-fluorophenyl)butyric acid, (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid, (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-fluorophenyl)butanoic acid, (3S)-4-(2-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butanoic acid, CID2761575, BOC- -3-AMINO-4- -BUTYRICACID,

Complexity	367
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	297.138g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	297.326g/mol
Monoisotopic Mass	297.138g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

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

Lot Number