3-(3-(ethylamino)propanamido)propanoic acid

ID: ALA3219496

PubChem CID: 25211257

Max Phase: Preclinical

Molecular Formula: C8H16N2O3

Molecular Weight: 188.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCC(=O)NCCC(=O)O

Standard InChI:  InChI=1S/C8H16N2O3/c1-2-9-5-3-7(11)10-6-4-8(12)13/h9H,2-6H2,1H3,(H,10,11)(H,12,13)

Standard InChI Key:  LGBOWZXTAPZTCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   21.7168   -7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4313   -7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1457   -7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1495   -8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8639   -7.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5768   -7.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2929   -7.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7168   -8.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0023   -9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0023   -9.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0057   -7.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0035   -8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7228   -7.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3219496

   3-[3-(Ethylamino)propanoylamino]propanoic 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: 188.23

Molecular Weight (Monoisotopic): 188.1161

AlogP: -0.42

#Rotatable Bonds: 7

Polar Surface Area: 78.43

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.08

CX Basic pKa: 9.71

CX LogP: -3.46

CX LogD: -3.46

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: -0.72

References

1. Reymond J, van Deursen R, Blum LC, Ruddigkeit L.  (2010)  Chemical space as a source for new drugs,  1  (1): [10.1039/C0MD00020E]

Source

Source(1):

• Scientific Literature