AG003CK3

216312-53-7 | (S)-2-((tert-Butoxycarbonyl)amino)-3-(2-cyanophenyl)propanoic acid

AG003CK3

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CAS Number	216312-53-7
Catalog Number	AG003CK3(AGN-PC-0O7VWF)
Chemical Name	(S)-2-((tert-Butoxycarbonyl)amino)-3-(2-cyanophenyl)propanoic acid
IUPAC Name	(2S)-3-(2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
InChI	InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-6-4-5-7-11(10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChI Key	AJHPGXZOIAYYDW-LBPRGKRZSA-N
MDL Number	MFCD01860623
Molecular Formula	C15H18N2O4
Molecular Weight	290.3144
SMILES	O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CC=CC=C1C#N
Synonyms	Boc-L-2-Cyanophenylalanine, 216312-53-7, Boc-2-cyano-L-phenylalanine, Boc-Phe(2-CN)-OH, Boc-L-2-Cyanophe, (S)-2-((tert-Butoxycarbonyl)amino)-3-(2-cyanophenyl)propanoic acid, Boc-D-2-cyanophenylalanine, (2S)-2-(tert-butoxycarbonylamino)-3-(2-cyanophenyl)propanoic acid, (2S)-3-(2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid, AC1MC51A, Boc-L-2-Cyano phenylalanine, SCHEMBL3812341, CTK8C5728, AJHPGXZOIAYYDW-LBPRGKRZSA-N, ZINC2385518, (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-cyanophenyl)propanoic acid, CB-748, CB-749, MFCD01860623, AKOS015836661, AKOS015889852, AC-9886, BL232-1, RTR-010154, AK163598, AN-29664, CC-25072, PS-12027, Q707, Q842, SC-96053, AB0017760, AX8016023, TL8006292, TR-010154, FT-0643986, Boc-Phe(2-CN)-OH, >=98.0% (TLC), 312B537, C-18216, I01-5222, J-014194, (2S)-2-(tert-butoxycarbonylamino)-3-(2-cyanophenyl)propionic acid, (S)-2-(tert-butoxycarbonylamino)-3-(2-cyanophenyl)propanoic acid, (s)-2-tert-butoxycarbonylamino-3-(2-cyano-phenyl)-propionic acid, (2S)-2-(tert-Butyloxycarbonylamino)-3-(2-cyanophenyl)propanoic acid, (2S)-3-(2-cyanophenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid, Boc-D-Phe(2-CN)-OH, Boc-L-Phe(2-CN)-OH, 3-Isopropylphenylboronic acid, C15H18N2O4, ACN-034013, CID2761475, 261380-28-3, (R)-2-((tert-Butoxycarbonyl)amino)-3-(2-cyanophenyl)propanoic acid, 3-(2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid,

Complexity	433
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	290.127g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	290.319g/mol
Monoisotopic Mass	290.127g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	99.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H332
Packing Group
Precautionary statements	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
UN Code

Certificate of Analysis

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