(RS)-(2S)-2-((3R)-3-amino-2-hydroxy-3-phenylpropanamido)-4-methylpentanoic acid

ID: ALA3251699

Chembl Id: CHEMBL3251699

PubChem CID: 90655734

Max Phase: Preclinical

Molecular Formula: C15H22N2O4

Molecular Weight: 294.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)C(O)[C@H](N)c1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C15H22N2O4/c1-9(2)8-11(15(20)21)17-14(19)13(18)12(16)10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t11-,12+,13?/m0/s1

Standard InChI Key:  OCOIZFMAOIZHMZ-LAGVYOHYSA-N

Alternative Forms

1. Parent:

   

   ALA3251699

   (2S)-2-[[(3R)-3-amino-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoic acid

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: 294.35

Molecular Weight (Monoisotopic): 294.1580

AlogP: 0.66

#Rotatable Bonds: 7

Polar Surface Area: 112.65

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.74

CX Basic pKa: 7.88

CX LogP: -1.39

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: 0.17

References

1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T..  (1977)  Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B.,  20  (4): [PMID:850237] [10.1021/jm00214a010]

Source

Source(1):

• Scientific Literature