AG001OGS

156053-89-3 | Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-

AG001OGS

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CAS Number	156053-89-3
Catalog Number	AG001OGS(AGN-PC-0Q71R7)
Chemical Name	Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-
IUPAC Name	2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid
InChI	InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
InChI Key	UPNUIXSCZBYVBB-JVFUWBCBSA-N
MDL Number	MFCD00927248
Molecular Formula	C25H32N2O4
Molecular Weight	424.5326
SMILES	C[C@@]1([C@@H](C)CN(C[C@H](CC2=CC=CC=C2)C(NCC(O)=O)=O)CC1)C3=CC(O)=CC=C3
UNII	Q153V49P3Z
Synonyms	ADL 8-2698, ADL8-2698, alvimopan, alvimopan anhydrous, anhydrous alvimopan, Entereg, LY 246736, LY-246736, LY246736, trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine, Alvimopan, 156053-89-3, Alvimopan anhydrous, Adl 8-2698, Entereg, LY 246736, UNII-Q153V49P3Z, 2-((S)-2-benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanamido)acetic acid, LY246736, Q153V49P3Z, C25H32N2O4, anhydrous alvimopan, Alvimopan [INN], trans-3,4-dimethyl-4-(3-hydroxyphenyl) piperidine, AK119795, Glycine, N-((2S)-2-(((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl)methyl)-1-oxo-3-phenylpropyl)-, Glycine, N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-, AC1NUQN6, SCHEMBL49578, 145590-44-9, CHEMBL270190, GTPL7471, Alvimopan, >=98% (HPLC), CTK8F0805, HSDB 7704, DTXSID60166035, CHEBI:135686, ZINC3802417, BDBM50088381, MFCD09838268, AKOS015896476, ACN-047960, API0025949, CS-0536, DB06274, RTX-013338, NCGC00378640-02, 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid, AJ-45653, AS-35088, HY-13243, S036, AX8245211, FT-0652843, ST24039017, ST24045942, A11881, W-5416, 053A893, SR-01000945029, I06-1921, SR-01000945029-1, [[(S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propionyl]amino]acetic acid, 2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid, 2-[[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoyl]amino]acetic acid, Alvimopan dihydrate, Entereg (TN), -Methylenecycloketones, ?-Methylenecycloketones, D0D7KC, ADL8-2698, C25-H32-N2-O4, CID5488548, CS-T-01777, LY-246736, A11292, C419502, 170098-38-1, Glycine, N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl,

Complexity	606
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	424.236g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	424.541g/mol
Monoisotopic Mass	424.236g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	89.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H319-H400
Packing Group	Ⅲ
Precautionary statements	P273-P305+P351+P338
UN Code	UN 3077

Certificate of Analysis

Lot Number