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CAT: 0926-VHA51396-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-VHA51396-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
195513-96-3
Smiles
CCC (C) (C) C (=O) C (=O) N1CCCCC1C (=O) OC (CCC2=CC (=C (C=C2) OC) OC) C3=CC (=CC=C3) N
Molecular Formula
C30H40N2O6
Molecular Weight
524.6 g/mol
Controlled
No

Chemical Information

[(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CAS Number195513-96-3
PubChem CID35027274
IUPAC Name[(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
Molecular FormulaC30H40N2O6
Molecular Weight524.6
XLogP5.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity802
SMILES
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)N
InChI
InChI=1S/C30H40N2O6/c1-6-30(2,3)27(33)28(34)32-17-8-7-12-23(32)29(35)38-24(21-10-9-11-22(31)19-21)15-13-20-14-16-25(36-4)26(18-20)37-5/h9-11,14,16,18-19,23-24H,6-8,12-13,15,17,31H2,1-5H3/t23-,24+/m0/s1
InChIKey
IIDSDBBDZNDWCN-BJKOFHAPSA-N
Chemical Structure
2D Structure
2D structure of [(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CAS: 195513-96-3
CID: 35027274
Formula: C30H40N2O6
MW: 524.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass524.28863700
Monoisotopic Mass524.28863700
Topological Polar Surface Area108 Ų
Heavy Atom Count38
Formal Charge0
Complexity802
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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