L-Valine ethyl ester

ID: ALA2074934

Cas Number: 17431-03-7

PubChem CID: 87182

Max Phase: Preclinical

Molecular Formula: C7H15NO2

Molecular Weight: 145.20

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H15NO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4,8H2,1-3H3/t6-/m0/s1

Standard InChI Key:  BQIVJVAZDJHDJF-LURJTMIESA-N

Molfile:  

     RDKit          2D

 10  9  0  0  1  0  0  0  0  0999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  8 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074934

   l-Valine, ethyl ester

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: 145.20

Molecular Weight (Monoisotopic): 145.1103

AlogP: 0.53

#Rotatable Bonds: 3

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: 0.81

CX LogD: 0.47

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.59

Np Likeness Score: 0.15

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]

Source

Source(1):

• TP-search Transporter Database