SCS-C003902

(+)-methyl (2R)-2-hydroxy-3-[(1H-pyrrol-2-ylcarbonyl)amino]propanoate

Pathway: Alkaloids

Chemical Structure

Structure of (+)-methyl (2R)-2-hydroxy-3-[(1H-pyrrol-2-ylcarbonyl)amino]propanoate

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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.

Download: SDF SMILES

Source Information

Agelas nakamurai (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species Agelas nakamurai

Xisha Islands

DOI: 10.1002/cbdv.201600446 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.2 Da

Threshold ≤ 500

ALogP

-0.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14N2O4

Molecular Weight:

226.2320 Da

SMILES:

COC(=O)[C@H](CNC(=O)c1ccc[nH]1)OC

InChIKey:

                        YOGGQBDVVWOXBE-QMMMGPOBSA-N
                        
                    

InChI:

InChI=1S/C10H14N2O4/c1-15-8(10(14)16-2)6-12-9(13)7-4-3-5-11-7/h3-5,8,11H,6H2,1-2H3,(H,12,13)/t8-/m0/s1

Calculated Properties

ALogP:

-0.068 lipophilicity

TPSA:

80.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003902

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29436

Biological Activity Data

No bioactivity data available for this compound.

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