AG00100A

131980-30-8 | L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-

AG00100A

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CAS Number	131980-30-8
Catalog Number	AG00100A(AGN-PC-0O112W)
Chemical Name	L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-
IUPAC Name	(2S)-3-(3-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)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChI Key	FDQDHMZKOPOWFE-LBPRGKRZSA-N
MDL Number	MFCD00797560
Molecular Formula	C15H18N2O4
Molecular Weight	290.3144
SMILES	O=C(O)[C@@H](NC(OC(C)(C)C)=O)CC1=CC=CC(C#N)=C1
Synonyms	131980-30-8, Boc-Phe(3-CN)-OH, Boc-L-3-Cyanophenylalanine, Boc-3-cyano-L-phenylalanine, Boc-L-3-Cyanophe, (S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoic acid, MFCD00797560, (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-cyanophenyl)propanoic acid, (2S)-2-(tert-butoxycarbonylamino)-3-(3-cyanophenyl)propanoic acid, (2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid, Boc-L-3-CN-Phe-OH, (2S)-2-[(tert-butoxy)carbonylamino]-3-(3-cyanophenyl)propanoic acid, AK-57743, AC1MC19U, Boc-L-3-Cyano phenylalanine, SCHEMBL3748882, Boc-3-cyano-(L)-phenylalanine, CTK8B3681, KS-00000HPO, DTXSID20370338, FDQDHMZKOPOWFE-LBPRGKRZSA-N, ZINC2569507, ANW-42938, CB-750, SBB063853, AKOS015836513, AKOS015889803, AC-9889, AM82767, BL236-1, RTR-004392, AJ-41729, AN-32187, M077, M100, SC-10578, TS-01053, AX8016024, TL8000760, TL8006266, TR-004392, FT-0643170, ST24035841, ST50826111, N-t-Butoxycarbonyl-3-cyano-(S)-phenylalanine, B-7115, Boc-Phe(3-CN)-OH, >=98.0% (TLC), (S)N-t-butoxycarbonyl-3-(3-cyanophenyl)alanine, 980B308, C-18211, I01-5221, J-006100, I14-20343, L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-, (2S)-2-(tert-butoxycarbonylamino)-3-(3-cyanophenyl)propionic acid, (S)-2-(tert-butoxycarbonylamino)-3-(3-cyanophenyl)propanoic acid, (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid, (2S)-3-(3-cyanophenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid, Boc-D-3-Cyanophenylalanine, C15H18N2O4, ACN-034014, CID2734498, (S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoicacid, 205445-56-3, 3-(3-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	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 3439

Certificate of Analysis

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