AG003OEX

270596-42-4 | (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid

AG003OEX

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CAS Number	270596-42-4
Catalog Number	AG003OEX(AGN-PC-0R2XX0)
Chemical Name	(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid
IUPAC Name	(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
InChI	InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChI Key	XHNLLTGZBXJRGH-LBPRGKRZSA-N
MDL Number	MFCD01318372
Molecular Formula	C15H20ClNO4
Molecular Weight	313.7766
SMILES	O=C(O)C[C@@H](NC(OC(C)(C)C)=O)CC1=CC=C(Cl)C=C1
Synonyms	270596-42-4, (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid, Boc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid, Boc-(S)-3-Amino-4-(4-chlorophenyl)butanoic acid, (S)-Boc-4-chloro-beta-Homophe-OH, (3S)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl)butanoic acid, (3S)-3-[(tert-Butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid, (3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid, Boc-?-Homophe(4-Cl)-OH, AK130113, AC1MC597, SCHEMBL5966601, KS-00000HRX, ZINC2244253, CB-816, MFCD01318372, AKOS015948823, DS-6588, RTR-012207, RTR-062365, AC-22163, ACM270596424, AJ-34456, AN-29305, CC-24899, SC-92676, AB0048441, AX8019906, TL8002183, TR-012207, FT-0644323, ST24036078, K-6932, 596B424, C-19378, (S)-Boc-4-chloro-beta-Homophe-OH, >=98.0% (HPLC), (3S)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl)butyric acid, (S)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl)butanoic acid, (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid, (3S)-4-(4-chlorophenyl)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butanoic acid, Boc-(S)-3-Amino-4-(4-chlorophenyl)butyric acid, Boc-4-chloro-L-beta-homophenylalanine, ACN-026242, CB11853, CID2761571, BOC- -3-AMINO-4- -BUTYRICACID, Boc-Nalpha-methyl-4-chloro-D-phenylalanine, Boc-(S)-3-amino-4-(4-chlorophenyl)-butyric acid, (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoicacid, (3R)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic Acid, 125324-00-7,

Complexity	359
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	313.108g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	313.778g/mol
Monoisotopic Mass	313.108g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	75.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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