Leu-OMe

ID: ALA1229070

Cas Number: 2666-93-5

PubChem CID: 65105

Max Phase: Preclinical

Molecular Formula: C7H15NO2

Molecular Weight: 145.20

Molecule Type: Small molecule

Names and Identifiers

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

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

Standard InChI Key:  QVDXUKJJGUSGLS-LURJTMIESA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   13.0623   -8.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -9.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7782   -9.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0623   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464   -7.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464   -6.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6347   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4940   -8.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4940   -7.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464   -9.1309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0
  1  3  1  0
  3  2  2  0
  1  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  9  1  0
 10  1  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1229070

   L-Leucine methyl ester hydrochloride

2. Parent:

   

   ALA1229070

   Methyl L-leucinate

Molecule Features

Natural Product: Yes

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: 7.39

CX LogP: 0.82

CX LogD: 0.53

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.59

Np Likeness Score: 0.50

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