2-amino-3-(carboxyformamido)propanoic acid

ID: ALA5184064

Cas Number: 7554-90-7

PubChem CID: 2360

Max Phase: Preclinical

Molecular Formula: C5H8N2O5

Molecular Weight: 176.13

Names and Identifiers

Canonical SMILES:  NC(CNC(=O)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

Standard InChI Key:  NEEQFPMRODQIKX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.0939    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350   -1.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  2  0
  2  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 12  2  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5184064

   2-Amino-3-(carboxyformamido)propanoic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 176.13

Molecular Weight (Monoisotopic): 176.0433

AlogP: -2.40

#Rotatable Bonds: 3

Polar Surface Area: 129.72

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.53

CX Basic pKa: 8.50

CX LogP: -4.38

CX LogD: -7.74

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.35

Np Likeness Score: 0.67

References

1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

Source

Source(1):

• Scientific Literature