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N-Ethyl Acetate Alvimopan

CAT: 0572-TRC-E897685-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E897685-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
660848-91-9
Hazard Statement
No Data Available
Smiles
CCOC(=O)CNC(=O)[C@H](CN1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)Cc3ccccc3
Molecular Formula
C27 H36 N2 O4
Molecular Weight
452.586
InChI
InChI=1S/C27H36N2O4/c1-4-33-25(31)17-28-26(32)22(15-21-9-6-5-7-10-21)19-29-14-13-27(3,20(2)18-29)23-11-8-12-24(30)16-23/h5-12,16,20,22,30H,4,13-15,17-19H2,1-3H3,(H,28,32)/t20-,22-,27+/m0/s1
Additionnal Information
IUPAC name: ethyl 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
Shipping Conditions
Room Temperature

Chemical Information

N-Ethyl Acetate Alvimopan
CAS Number660848-91-9
PubChem CID59263178
IUPAC Nameethyl 2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
Molecular FormulaC27H36N2O4
Molecular Weight452.6
XLogP4.7
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity636
SMILES
CCOC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)CN2CC[C@@]([C@H](C2)C)(C)C3=CC(=CC=C3)O
InChI
InChI=1S/C27H36N2O4/c1-4-33-25(31)17-28-26(32)22(15-21-9-6-5-7-10-21)19-29-14-13-27(3,20(2)18-29)23-11-8-12-24(30)16-23/h5-12,16,20,22,30H,4,13-15,17-19H2,1-3H3,(H,28,32)/t20-,22-,27+/m0/s1
InChIKey
RDKAACDNLFKXSJ-DVBNTOJCSA-N
Chemical Structure
2D Structure
2D structure of N-Ethyl Acetate Alvimopan
CAS: 660848-91-9
CID: 59263178
Formula: C27H36N2O4
MW: 452.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass452.26750763
Monoisotopic Mass452.26750763
Topological Polar Surface Area78.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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