SCS-C005480
N-fumaryl-L-alanine dimethyl ester
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium chrysogenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium chrysogenum
Leizhou Peninsula
DOI:
10.1007/s10600-018-2394-z
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
215.2 Da
Threshold ≤ 500
ALogP
-0.61
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H13NO5
Molecular Weight:
215.2050 Da
SMILES:
COC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC
InChIKey:
AXLMQGRRCSKYDG-OVCGOVNKSA-N
InChI:
InChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
Calculated Properties
ALogP:
-0.607 lipophilicity
TPSA:
81.70 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005480
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.