SCS-C008127

N-(N-acetylvalyl)phenylalanine

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

Chemical Structure

Structure of N-(N-acetylvalyl)phenylalanine

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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

Penicillium sp. SCSIO 41429 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO 41429 | Penicillium sp.

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

South China Sea · 21.235° N, 110.451° E

DOI: 10.3390/md22090393 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.4 Da

Threshold ≤ 500

ALogP

1.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24N2O4

Molecular Weight:

320.3890 Da

SMILES:

CCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

InChIKey:

                        CDTLDIDCSWXCLF-CNSWMUILSA-N
                        
                    

InChI:

InChI=1S/C17H24N2O4/c1-4-11(2)15(18-12(3)20)16(21)19-14(17(22)23)10-13-8-6-5-7-9-13/h5-9,11,14-15H,4,10H2,1-3H3,(H,18,20)(H,19,21)(H,22,23)/t11?,14-,15-/m0/s1

Calculated Properties

ALogP:

1.349 lipophilicity

TPSA:

95.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008127

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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