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156130-41-5 | 1-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-α-(phenylmethyl)-, (αS,3R,4R)-
CAS No: 156130-41-5 Catalog No: AG001OIT MDL No:MFCD26967894
Product Description
Catalog Number:
AG001OIT
Chemical Name:
1-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-α-(phenylmethyl)-, (αS,3R,4R)-
CAS Number:
156130-41-5
Molecular Formula:
C23H29NO3
Molecular Weight:
367.4813
MDL Number:
MFCD26967894
IUPAC Name:
(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
InChI:
InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19-,23+/m0/s1
InChI Key:
KSBSLJKYJXTATP-WCAVRKLYSA-N
SMILES:
Oc1cccc(c1)[C@]1(C)CCN(C[C@@H]1C)C[C@@H](C(=O)O)Cc1ccccc1
UNII:
3I1G16537O
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
367.215g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
367.489g/mol
Monoisotopic Mass:
367.215g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| The in vitro pharmacology of the peripherally restricted opioid receptor antagonists, alvimopan, ADL 08-0011 and methylnaltrexone. | Naunyn-Schmiedeberg's archives of pharmacology 20070501 |
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