SCS-C003065

(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide

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

Chemical Structure

Structure of (2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

Hainan Island

DOI: 10.1002/hlca.200800422 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

213.3 Da

Threshold ≤ 500

ALogP

-0.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H19N3O2

Molecular Weight:

213.2810 Da

SMILES:

CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C(N)=O

InChIKey:

                        AGVCUVJROUBIKP-JGVFFNPUSA-N
                        
                    

InChI:

InChI=1S/C10H19N3O2/c1-6(2)8(11)10(15)13-5-3-4-7(13)9(12)14/h6-8H,3-5,11H2,1-2H3,(H2,12,14)/t7-,8+/m0/s1

Calculated Properties

ALogP:

-0.554 lipophilicity

TPSA:

89.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003065

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 CMNPD: CMNPD19070

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds