SCS-C002476

cyclo Gly-Val

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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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

156.0 Da

Threshold ≤ 500

ALogP

-0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H12N2O2

Molecular Weight:

156.0000 Da

SMILES:

CC(C)C1NC(=O)CNC1=O

InChIKey:

                        IULFBTHVPRNQCG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H12N2O2/c1-4(2)6-7(11)8-3-5(10)9-6/h4,6H,3H2,1-2H3,(H,8,11)(H,9,10)

Calculated Properties

ALogP:

-0.743 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002476

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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