L-Valine benzyl ester

ID: ALA2074933

Cas Number: 21760-98-5

PubChem CID: 6950584

Product Number: L709988, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](N)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C12H17NO2/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m0/s1

Standard InChI Key:  YIRBOOICRQFSOK-NSHDSACASA-N

Molfile:  

     RDKit          2D

 15 15  0  0  1  0  0  0  0  0999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 10 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074933

   L-Val-Obzl

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: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 1.71

#Rotatable Bonds: 4

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.48

CX LogP: 2.18

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: 0.02

References

1. Sawada K, Terada T, Saito H, Hashimoto Y, Inui KI..  (1999)  Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2.,  291  (1): [PMID:10525090]

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• TP-search Transporter Database
• University of Dundee - T. cruzi data