(2S,3S)-2-Amino-3-methyl-pentanedioic acid

ID: ALA38885

Chembl Id: CHEMBL38885

Cas Number: 33511-70-5

PubChem CID: 9898908

Max Phase: Preclinical

Molecular Formula: C6H11NO4

Molecular Weight: 161.16

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1

Standard InChI Key:  FHJNAFIJPFGZRI-UCORVYFPSA-N

Alternative Forms

1. Parent:

   

   ALA38885

   (2S,3S)-2-azanyl-3-methyl-pentanedioic 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: 161.16

Molecular Weight (Monoisotopic): 161.0688

AlogP: -0.49

#Rotatable Bonds: 4

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.02

CX Basic pKa: 9.60

CX LogP: -2.88

CX LogD: -5.73

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.52

Np Likeness Score: 0.84

References

1. Jullian N, Brabet I, Pin JP, Acher FC..  (1999)  Agonist selectivity of mGluR1 and mGluR2 metabotropic receptors: a different environment but similar recognition of an extended glutamate conformation.,  42  (9): [PMID:10229625] [10.1021/jm980571q]

2. Schiavini P, Dawe GB, Bowie D, Moitessier N..  (2015)  Discovery of novel small-molecule antagonists for GluK2.,  25  (11): [PMID:25913117] [10.1016/j.bmcl.2015.04.008]

Source

Source(1):

• Scientific Literature