SCS-C002475
cyclo Hyp-Phe
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
Chemical Structure
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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
Pelomonas puraquae
(B-2)
Original source name: Pelomonas puraquae sp.nov
Kingdom
Pseudomonadati
Phylum
Pseudomonadota
Class
Betaproteobacteria
Order
Burkholderiales
Family
Sphaerotilaceae
Genus
Pelomonas
Species
Pelomonas puraquae
South China Sea
Acta Scientiarum Naturalium Universitatis Sunyatseni,2015,54(3):80-85.
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.0 Da
Threshold ≤ 500
ALogP
-0.31
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16N2O3
Molecular Weight:
260.0000 Da
SMILES:
O=C1NC(Cc2ccccc2)C(=O)N2CC(O)CC12
InChIKey:
PYQJYHACQOBZLF-UHFFFAOYSA-N
InChI:
InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)
Calculated Properties
ALogP:
-0.311 lipophilicity
TPSA:
69.64 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002475
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.