(S)-tert-Butyl 3-oxo-1-phenylpent-4-en-2-ylcarbamate

ID: ALA3298512

Chembl Id: CHEMBL3298512

PubChem CID: 15296047

Max Phase: Preclinical

Molecular Formula: C16H21NO3

Molecular Weight: 275.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C16H21NO3/c1-5-14(18)13(11-12-9-7-6-8-10-12)17-15(19)20-16(2,3)4/h5-10,13H,1,11H2,2-4H3,(H,17,19)/t13-/m0/s1

Standard InChI Key:  YAABAAPIHZWIND-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA3298512

   tert-butyl (1S)-1-benzyl-2-oxobut-3-enylcarbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 275.35

Molecular Weight (Monoisotopic): 275.1521

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.28

References

1. Nguyen T, Coover RA, Verghese J, Moran RG, Ellis KC..  (2014)  Phenylalanine-Based Inactivator of AKT Kinase: Design, Synthesis, and Biological Evaluation.,  5  (5): [PMID:24900862] [10.1021/ml500088x]

Source

Source(1):

• Scientific Literature