AG0035FN

Name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
Brand: Angene Chemical
SKU: AG0035FN

96829-58-2 | (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

Chemical structure of (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate, CAS 96829-58-2

AG0035FN

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CAS Number	96829-58-2
Catalog Number	AG0035FN(AGN-PC-0W6H03)
Chemical Name	(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate
IUPAC Name	[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
InChI	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
InChI Key	AHLBNYSZXLDEJQ-FWEHEUNISA-N
MDL Number	MFCD05662360
Molecular Formula	C29H53NO5
Molecular Weight	495.7348
SMILES	C(=O)N[C@@H](CC(C)C)C(=O)O[C@@H](CCCCCCCCCCC)C[C@@H]1OC([C@H]1CCCCCC)=O
UNII	95M8R751W8
Synonyms	1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl-2-formamido-4-methylvalerate, Alli, orlistat, Ro 18 0647, Ro-18-0647, tetrahydrolipastatin, tetrahydrolipstatin, THLP, Xenical, orlistat, 96829-58-2, Tetrahydrolipstatin, Xenical, Alli, Orlipastat, (-)-Tetrahydrolipstatin, Orlipastatum, Orlipastatum [INN-Latin], THLP, Ro-18-0647, UNII-95M8R751W8, C29H53NO5, Ro 18-0647/002, (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate, N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, Orlistat (Alli, Xenical), [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate, MLS002207022, CHEMBL175247, MFCD05662360, N-Formyl-L-leucine, ester with (3S,4S)-3-hexyl-4-((2S)-2-hydroxytridecyl)-2-oxetanone, 95M8R751W8, SMR000466339, tetrahydrolipastatin, L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-, Orlistat [USAN:INN], L-Leucine, N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl formyl-L-leucinate, [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-2-formamido-4-methyl-pentanoate, Xenical (TN), SR-01000759417, orlistatum, Orlistat [USAN:INN:BAN], Orlistat(Alli), HSDB 7556, N-formyl-L-leucine (1S)-1-{[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl}dodecyl ester, L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, zlchem 13, KS-1183, AC1MHWQP, PubChem18271, Orlistat,Tetrahydolipstat, (-)-tetrahydrolipostatin, R-212, Ro 18-0647/008, Orlistat, >=98%, solid, SCHEMBL16408, Orlistat (JAN/USAN/INN), MLS000759448, MLS001423955, BIDD:GT0853, GTPL5277, LEU002, DTXSID8023395, BDBM24567, CHEBI:94686, AOB6737, ZLA0015, AHLBNYSZXLDEJQ-FWEHEUNISA-N, HMS2051I08, HMS3677P06, HY-B0218, THL, ZINC8214635, s1629, AKOS015894875, BCP9001031, CCG-100851, CS-2165, DB01083, NC00101, RL06088, L-Leucine,N-formyl-, (1S)-1-(((2S,3S)-3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, NCGC00165856-01, NCGC00165856-02, Ro 18-0647, AN-15658, BC214880, CPD000466339, SAM001246637, SC-16265, BCP0726000044, Tetrahydrolipstatin\|\|\|Ro 18-0647/002, AB1009256, LS-178328, Ro-180647002, FT-0082584, FT-0601570, O0381, Ro-180647-002, ST24048848, SW197481-2, Ro-18-0647/002, D04028, J90006, AB00639987-09, AB00639987_10, 829O582, Q-201519, SR-01000759417-5, SR-01000759417-7, Z2379810072, Orlistat, United States Pharmacopeia (USP) Reference Standard, Orlistat, Pharmaceutical Secondary Standard; Certified Reference Material, (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-leucinate, 2-formamido-3-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]-2-isobutyl-tetradecanoate, N-formyl-L-leucine (S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester, N-formyl-L-leucine-(S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-dodecyl ester, (-)-Tetrahydrolipstatin; N-Formyl-L-leucine (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl] dodecyl ester; Ro-18-0647, (2S)-2-formamido-4-methylpentanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]tridecan-2-yl] ester, (S)-((S)-1-((2S,3S)-3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl) 2-formamido-4-methylpentanoate, Lipstatin, Alii, CIEC, Alli (TN), Roche brand of orlistat, Orlistat (USAN/INN), D0T9TJ, GlaxoSmithKline brand of orlistat, Hoffmann-La Roche brand of orlistat, C29-H53-N-O5, ACN-038318, CB11357, CID3034010, CS-O-30994, Ro 18 0647, R212, A8492, Alli, Xenical, Tetrahydrolipstatin, Orlistat, A10676, C055122, D000077403, Orlistat, 97%, General lipase inhibitor - 25MG 25mg, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl-2-formamido-4-methylvalerate, N-formyl-L-leucine ester with (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]-2-oxetanone,

Complexity	579
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	495.392g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	495.745g/mol
Monoisotopic Mass	495.392g/mol
Rotatable Bond Count	23
Topological Polar Surface Area	81.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	10

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited

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