(DL)-2-amino-succinic acid 4-ethyl ester

ID: ALA4095282

Cas Number: 21860-86-6

PubChem CID: 5115382

Max Phase: Preclinical

Molecular Formula: C6H11NO4

Molecular Weight: 161.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CC(N)C(=O)O

Standard InChI:  InChI=1S/C6H11NO4/c1-2-11-5(8)3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)

Standard InChI Key:  KALSWOYBXAHEKF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
   11.2453   -7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257   -7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8277   -6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -7.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627   -6.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9432   -7.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -6.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906   -8.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041   -8.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3752   -8.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -9.4057    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
  1  5  2  0
  1  6  1  0
  4  7  2  0
  4  8  1  0
  2  9  1  0
 10 11  1  0
  8 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4095282

   2-Amino-4-ethoxy-4-oxobutanoic 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: 161.16

Molecular Weight (Monoisotopic): 161.0688

AlogP: -0.65

#Rotatable Bonds: 4

Polar Surface Area: 89.62

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.01

CX Basic pKa: 8.60

CX LogP: -2.98

CX LogD: -3.00

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.53

Np Likeness Score: 0.60

References

1.  (2014)  D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, 

Source

Source(1):

• Patent Bioactivity Data