N-(tert-butoxycarbonyl)-phenylalanyl-allylamide

ID: ALA197975

Chembl Id: CHEMBL197975

PubChem CID: 14308232

Max Phase: Preclinical

Molecular Formula: C17H24N2O3

Molecular Weight: 304.39

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H24N2O3/c1-5-11-18-15(20)14(12-13-9-7-6-8-10-13)19-16(21)22-17(2,3)4/h5-10,14H,1,11-12H2,2-4H3,(H,18,20)(H,19,21)/t14-/m0/s1

Standard InChI Key:  CGOKANXAZNFJJW-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA197975

   tert-butyl N-[(1S)-2-phenyl-1-(prop-2-en-1-ylcarbamoyl)ethyl]carbamate

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: 304.39

Molecular Weight (Monoisotopic): 304.1787

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa:

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.69

References

1. Löser R, Schilling K, Dimmig E, Gütschow M..  (2005)  Interaction of papain-like cysteine proteases with dipeptide-derived nitriles.,  48  (24): [PMID:16302809] [10.1021/jm050686b]

Source

Source(1):

• Scientific Literature