AG000BT2

116169-90-5 | Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-

AG000BT2

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CAS Number	116169-90-5
Catalog Number	AG000BT2(AGN-PC-0P8NGQ)
Chemical Name	Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-
EC Number	601-412-9
IUPAC Name	(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
InChI	InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1
InChI Key	YNLDFNVDZZGPHE-HOTGVXAUSA-N
MDL Number	MFCD06658211
Molecular Formula	C20H27F3N2O5
Molecular Weight	432.4340
SMILES	O=C(O)[C@@H](N[C@@H](CCC1=CC=CC=C1)C(OCC)=O)CCCCNC(C(F)(F)F)=O
Synonyms	116169-90-5, N2-(1S-Ethoxycarbonyl-3-phenylpropyl)-N6-trifluoroacetyl-L-lysine, (S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid, N2-(S)-1-Ethoxycarbonyl-3-phenylpropyl-N8-trifluoroacetyl-L-lysine, N2-[(1S)-Ethoxycarbony1-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine, N2-[(1S)-Ethoxycarbonyl-3-phenylpropyl]-N6-Trifluoroacetyl-L-Lysine, N2-(1-(S)-Ethoxycarbonyl-3-Phenylpropyl)-N6-Trifluoroacetyl-L-Lysine, N2-[1-(S)-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine, YNLDFNVDZZGPHE-HOTGVXAUSA-N, AK-56856, PubChem20736, SCHEMBL901542, CTK8B7913, DTXSID50437842, C20H27F3N2O5, ANW-58926, CE-159, MFCD06658211, ZINC21992208, AKOS015888707, AC-6229, RP17738, RTC-020924, YF10078, AJ-79753, AS-15712, Q409, AB0017567, AX8009099, TC-020924, FT-0654670, ST24035814, M-1026, 169E905, A803567, J-005805, N2-[(S)-1-ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine, N2-[1-(S)-(+)-Ethoxycarbonyl-3-phenylpropyl]-N6-trifluoroacetyl-L-lysine, N~2~-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-N~6~-(trifluoroacetyl)-L-lysine, N2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)-N6-(2,2,2-trifluoroacetyl)-L-lysine, (2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoic acid, (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoro-1-oxoethyl)amino]hexanoic acid, (2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic acid, (S)-2-((S)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-6-(2,2,2-trifluoroacetamido)hexanoic acid, [S-(R*,R*)]-|A-[[1-Carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-benzenebutanoic Acid Monoethyl Ester, Benzenebutanoic acid, alpha-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (alphaS)-, BENZENEBUTANOIC ACID, ALPHA-[[1-CARBOXY-5-[(TRIFLUOROACETYL)AMINO]PENTYL]AMINO]-, MONOETHYL ESTER, [S-(R*,R*)]-, Not Available, ACN-039768, CID10296454, (S)-(-)-1-[N-(1-Ethoxycarbonyl-3-phenylpropyl)-N-trifluoroacetyl]-L-lysine, 2-[(1-ethoxycarbonyl-3-phenyl-propyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic Acid, (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid, Benzenebutanoic acid, a-[[1-carboxy-5-[(trifluoroacetyl)amino]pentyl]amino]-, monoethyl ester, [S-(R*,R*)]- (9CI),

Complexity	551
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	432.187g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	432.44g/mol
Monoisotopic Mass	432.187g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	105A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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