SCS-C003866
ethyl N-[3-(2-amino-1H-imidazol-5-yl)propyl]carbamate
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
![Structure of ethyl N-[3-(2-amino-1H-imidazol-5-yl)propyl]carbamate](/scsmarinenp/static/images/structures/SCS-C003866.png)
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
Ladd Reef
DOI:
10.1177/1934578x1000500307
· Natural Product Communications
Aplysina sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Aplysinidae
Genus
Aplysina
Species
NA
South China Sea
· 20–38 m
· 8°39,9 N, 111°41,6 E
DOI:
10.1177/1934578x1000500307
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
212.2 Da
Threshold ≤ 500
ALogP
0.67
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H16N4O2
Molecular Weight:
212.2500 Da
SMILES:
CCOC(=O)NCCCc1c[nH]c(N)n1
InChIKey:
IGRHJLMZTVWMIY-UHFFFAOYSA-N
InChI:
InChI=1S/C9H16N4O2/c1-2-15-9(14)11-5-3-4-7-6-12-8(10)13-7/h6H,2-5H2,1H3,(H,11,14)(H3,10,12,13)
Calculated Properties
ALogP:
0.671 lipophilicity
TPSA:
93.03 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003866
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.