[(2-ammoniopropanoyl)(methyl)amino]acetate

ID: ALA2371157

PubChem CID: 20111965

Max Phase: Preclinical

Molecular Formula: C6H12N2O3

Molecular Weight: 160.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H12N2O3/c1-4(7)6(11)8(2)3-5(9)10/h4H,3,7H2,1-2H3,(H,9,10)/t4-/m0/s1

Standard InChI Key:  ZDRWFRSNOABMAL-BYPYZUCNSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.0625    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583   -0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  7  5  1  1
  6  1  2  0
  7  1  1  0
  8  3  1  0
  9  3  2  0
 10  2  1  0
 11  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2371157

   2-[[(2S)-2-aminopropanoyl]-methylamino]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: 160.17

Molecular Weight (Monoisotopic): 160.0848

AlogP: -1.12

#Rotatable Bonds: 3

Polar Surface Area: 83.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 8.38

CX LogP: -3.72

CX LogD: -3.76

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.55

Np Likeness Score: -0.62

References

1. Gebauer S, Knütter I, Hartrodt B, Brandsch M, Neubert K, Thondorf I..  (2003)  Three-dimensional quantitative structure-activity relationship analyses of peptide substrates of the mammalian H+/peptide cotransporter PEPT1.,  46  (26): [PMID:14667225] [10.1021/jm030976x]

Source

Source(1):

• Scientific Literature