SCS-C005473

N,N'-bis[(S)-1-methoxycarbonylethyl]fumaric diamide

Pathway: Amino acids and Peptides Superclass: Small peptides

Chemical Structure

Structure of N,N'-bis[(S)-1-methoxycarbonylethyl]fumaric diamide

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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.

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Source Information

Penicillium chrysogenum (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium chrysogenum

Leizhou Peninsula

DOI: 10.1007/s10600-018-2394-z · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.3 Da

Threshold ≤ 500

ALogP

-1.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18N2O6

Molecular Weight:

286.2840 Da

SMILES:

COC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC

InChIKey:

                        NZYZLYFPFACZFH-JBGJSGBSSA-N
                        
                    

InChI:

InChI=1S/C12H18N2O6/c1-7(11(17)19-3)13-9(15)5-6-10(16)14-8(2)12(18)20-4/h5-8H,1-4H3,(H,13,15)(H,14,16)/b6-5+/t7-,8-/m0/s1

Calculated Properties

ALogP:

-1.102 lipophilicity

TPSA:

110.80 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005473

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30912

Biological Activity Data

No bioactivity data available for this compound.

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