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Aurantiamide

CAT: 0926-ICA11531-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-ICA11531-03Size:50 mg
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CAS Number
58115-31-4
Smiles
C1=CC=C (C=C1) C[C@@H] (CO) NC (=O) [C@H] (CC2=CC=CC=C2) NC (=O) C3=CC=CC=C3
Molecular Formula
C25H26N2O3
Molecular Weight
402.5 g/mol
Controlled
No

Chemical Information

Aurantiamide

Aurantiamide has been reported in Piper wallichii, Portulaca oleracea, and other organisms with data available.

CAS Number58115-31-4
PubChem CID185904
IUPAC NameN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
Molecular FormulaC25H26N2O3
Molecular Weight402.5
XLogP3.9
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity520
SMILES
C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKey
KSVKECXWDNCRTM-GOTSBHOMSA-N
Chemical Structure
2D Structure
2D structure of Aurantiamide
CAS: 58115-31-4
CID: 185904
Formula: C25H26N2O3
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass402.19434270
Monoisotopic Mass402.19434270
Topological Polar Surface Area78.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity520
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

Alternative Products

CatalogName
MBS3610455-01Aurantiamide
T125778-01Aurantiamide benzoate
AB2305Aurantiamide acetate

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