2-((1S,2S)-2-aminocyclopropyl)acetic acid

ID: ALA3040189

PubChem CID: 55285850

Max Phase: Preclinical

Molecular Formula: C5H9NO2

Molecular Weight: 115.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H]1C[C@H]1CC(=O)O

Standard InChI:  InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1

Standard InChI Key:  ZHRWZBGJTSPCGJ-IMJSIDKUSA-N

Molfile:  

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
   10.6972  -10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9472  -10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222   -9.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0350  -10.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6167  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355  -10.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -8.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499  -10.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  2  4  1  6
  1  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA3040189

   2-[(1S,2S)-2-aminocyclopropyl]acetic acid;hydrochloride

2. Parent:

   

   ALA3040189

   2-[(1S,2S)-2-aminocyclopropyl]acetic 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: 115.13

Molecular Weight (Monoisotopic): 115.0633

AlogP: -0.19

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.30

CX Basic pKa: 10.06

CX LogP: -2.93

CX LogD: -2.93

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.52

Np Likeness Score: 1.11

References

1. Kobayashi T, Suemasa A, Igawa A, Ide S, Fukuda H, Abe H, Arisawa M, Minami M, Shuto S..  (2014)  Conformationally Restricted GABA with Bicyclo[3.1.0]hexane Backbone as the First Highly Selective BGT-1 Inhibitor.,  5  (8): [PMID:25147609] [10.1021/ml500134k]

Source

Source(1):

• Scientific Literature