Gly-OMe

ID: ALA1193103

Cas Number: 616-34-2

PubChem CID: 69221

Max Phase: Preclinical

Molecular Formula: C3H7NO2

Molecular Weight: 89.09

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(1): Amino-Acetic Acid Methyl Ester HCl

Canonical SMILES:  COC(=O)CN

Standard InChI:  InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3

Standard InChI Key:  KQSSATDQUYCRGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  5  1  0
  4  5  1  0
  3  6  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA1193103

   Glycine methyl ester hydrochloride

2. Parent:

   

   ALA1193103

   Methyl glycinate

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: 89.09

Molecular Weight (Monoisotopic): 89.0477

AlogP: -0.88

#Rotatable Bonds: 1

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: 7.09

CX LogP: -1.00

CX LogD: -1.17

Aromatic Rings: ┄

Heavy Atoms: 6

QED Weighted: 0.42

Np Likeness Score: 0.35

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