2-[(2-ammoniopropanoyl)amino]-2-methylpropanoate

ID: ALA2371160

PubChem CID: 20111857

Max Phase: Preclinical

Molecular Formula: C7H14N2O3

Molecular Weight: 174.20

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H14N2O3/c1-4(8)5(10)9-7(2,3)6(11)12/h4H,8H2,1-3H3,(H,9,10)(H,11,12)/t4-/m0/s1

Standard InChI Key:  LXQBKFVOZBRFEP-BYPYZUCNSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.7000    0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458    0.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  8  1  0
  6  4  1  0
  7  2  2  0
  8  2  1  0
  9  4  2  0
 10  3  1  0
 11  3  1  0
  8 12  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2371160

   2-[[(2S)-2-aminopropanoyl]amino]-2-methylpropanoic 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: 174.20

Molecular Weight (Monoisotopic): 174.1004

AlogP: -0.69

#Rotatable Bonds: 3

Polar Surface Area: 92.42

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 8.39

CX LogP: -2.95

CX LogD: -2.98

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.53

Np Likeness Score: -0.23

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