AG0034JK

270596-39-9 | (S)-3-((tert-Butoxycarbonyl)amino)-4-(3-chlorophenyl)butanoic acid

AG0034JK

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CAS Number	270596-39-9
Catalog Number	AG0034JK(AGN-PC-0R2XV6)
Chemical Name	(S)-3-((tert-Butoxycarbonyl)amino)-4-(3-chlorophenyl)butanoic acid
IUPAC Name	(3S)-4-(3-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)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChI Key	APXVJJBVNYZEDD-LBPRGKRZSA-N
MDL Number	MFCD01860999
Molecular Formula	C15H20ClNO4
Molecular Weight	313.7766
SMILES	C(C)(C)(C)OC(=O)N[C@H](CC(=O)O)CC1=CC(=CC=C1)Cl
Synonyms	270596-39-9, (S)-3-((tert-Butoxycarbonyl)amino)-4-(3-chlorophenyl)butanoic acid, Boc-(S)-3-Amino-4-(3-chloro-phenyl)-butyric acid, Boc-(S)-3-Amino-4-(3-chlorophenyl)butyric acid, Boc-(S)-3-amino-4-(3-chlorophenyl)-butyric acid, (3S)-3-(tert-butoxycarbonylamino)-4-(3-chlorophenyl)butanoic acid, (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-chlorophenyl)butanoic acid, Boc-3-chloro-L-beta-homophenylalanine, (3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid, AC1MC58V, SCHEMBL1519856, DTXSID10375832, ZINC2385918, MFCD01860999, AKOS015948794, RTR-012206, AC-22158, ACM270596399, AJ-35236, AN-29302, AS-48788, CC-24891, AX8016059, TL8006435, TR-012206, FT-0644320, K-6931, 596B399, C-19379, (S)-3-(Boc-amino)-4-(3-chlorophenyl)butyric acid, (3S)-3-(tert-butoxycarbonylamino)-4-(3-chlorophenyl)butyric acid, (S)-3-(tert-butoxycarbonylamino)-4-(3-chlorophenyl)butanoic acid, (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3-chlorophenyl)butanoic acid, (3S)-4-(3-chlorophenyl)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butanoic acid, CID2761567, Boc-(S)-3-amino-4-(3-chlorophenyl)butanoic acid, (R)-3-((tert-Butoxycarbonyl)amino)-4-(3-chlorophenyl)butanoic acid, (S)-3-((tert-Butoxycarbonyl)amino)-4-(3-chlorophenyl)butanoicacid, (3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic Acid, 331763-56-5,

Complexity	367
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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