AG01DOTL

Name: methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
Brand: Angene Chemical
SKU: AG01DOTL

187389-52-2 | methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate

Chemical structure of methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate, CAS 187389-52-2

AG01DOTL

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CAS Number	187389-52-2
Catalog Number	AG01DOTL(AGN-PC-0JK7CW)
Chemical Name	methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
IUPAC Name	methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate
InChI	InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1
InChI Key	MIFGOLAMNLSLGH-QOKNQOGYSA-N
MDL Number	MFCD02684037
Molecular Formula	C22H30FN3O7
Molecular Weight	467.4879
SMILES	C1(=CC=CC=C1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(CF)=O)CC(=O)OC
Synonyms	Ac-ZVAD-FMK, benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone, carbobenzoxyvalyl-alanyl-aspartyl fluoromethyl ketone, FK 009, FK-009, FK009, Z-VAD-FMK, Z-VAD.FMK, Z-Val-Ala-Asp-fluoromethylketone, ZVAD-fluoromethylketone, ZVAD-FMK, 187389-52-2, Z-VAD(OMe)-FMK, z-vad-FMK, Z-VAD (OMe)-FMK, Z-Val-Ala-Asp(OMe)-FMK, 5-Bromo-2 -deoxyuridine, Z-Val-Ala-Asp(OMe)-fluoromethyl ketone, Z-Val-Ala-Asp(OMe)-CH2F, InSolution™ Caspase Inhibitor I, methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate, Benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone, Caspase-1 Inhibitor Z-Val-Ala-DL-Asp-fluoromethylketone, z-Val-Ala-Asp(OMe)-fluoromethylketone, Z-Val-Ala-Asp(OCH3)-fluoromethylketone, L-alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]-, Z-Val-Ala-Asp-(OMe)-FMK, benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone, N-benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone, Bio2_000471, zVAD, Z-Val-Ala-Asp-(OMe)-Fluoromethylketone, pan-caspase inhibitor, AC1NUZM6, Probes1_000501, CBiol_001923, BSPBio_001262, KBioGR_000602, KBioSS_000602, CHEMBL1213366, SCHEMBL15012737, Z-Val-Ala-Asp(OCH3)-CH2F, C22H30FN3O7, CTK0I1633, KBio2_000602, KBio2_003170, KBio2_005738, KBio3_001063, KBio3_001064, AOB5976, DTXSID40420586, CHEBI:137045, Bio1_000209, Bio1_000698, Bio1_001187, Bio2_000951, HMS1362P03, HMS1792P03, HMS1990P03, HMS3403P03, EX-A2192, methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate, ZINC3875327, 2822AH, MFCD02684037, Z-L-Val-L-Ala-L-Asp(OMe)-CH2F, AKOS024456966, z-Val-Ala-Asp(OMe) fluoromethylketone, CCG-207882, CS-3153, IDI1_002226, z-Val-Ala-Asp(OMe)-fluoromethyl-ketone, Cbz-Val-Ala-Asp(OMe)-fluoromethylketone, NCGC00163487-01, NCGC00163487-02, BC600595, Cbz-Val-Ala-Asp(OMe)-fluoromethyl ketone, HY-16658, Z-Val-Ala-Asp(OCH3)-fluoromethyl ketone, Z-VAD-FMK (Z-Val-Ala-Asp(OMe)-FMK), z-Val-Ala-Asp(O-methyl)-fluoromethylketone, S7023, SW219162-1, A12373, Z-VAD(OMe)-FMK; Z-Val-Ala-Asp(OMe)-FMK, J-012061, benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone, benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethylketone, benzyloxycarbonyl-Val-Ala-Asp(O-Me) fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(OMe) fluoromethylketone, N-benzyloxycarbonyl-Val-Ala-Asp(OMe)fluoromethyl ketone, benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone, N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl) fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethyl ketone, N-benzyloxycarbonyl-Val-Ala-Asp(O-methyl)-fluoromethylketone, (5S,8S,11S)-Methyl 11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate, L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-valyl-N-[(1S)-3-fluoro-1-(2-methoxy-2-oxoethyl)-2-oxopropyl]- (9CI), methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]propanoyl]amino]-4-oxo-pentanoate, methyl (5S,8S,11S)-11-(2-fluoroacetyl)-5-isopropyl-8-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatridecan-13-oate, N-[(benzyloxy)carbonyl]-L-valyl-N-[(3S)-5-fluoro-1-methoxy-1,4-dioxopentan-3-yl]-L-alaninamide, Z-Val-Ala-Asp(OMe)-FMK\|\|\|Methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate, Caspase Inhibitor I, z-vad -fmk, Z-Val-Ala-Asp-CH2F, ZVAD-CH2F, CID5497174, A1902, C103712, benzyloxycarbonyl-valyl-alanyl-aspartyl-fluoromethane, Z-VAD-FMK, 98%, an irreversible pan-caspase inhibitor - 1MG 1mg, Z-VAL-ALA-ASP-FLUOROMETHYLKETONEBenzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoroMethylketone,

Complexity	696
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	467.207g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	467.494g/mol
Monoisotopic Mass	467.207g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	140A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

Date:

Angene International Limited

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