2-Amino-3-methyl-4-methylsulfanyl-butyric acid

ID: ALA291210

Cas Number: 103129-21-1

PubChem CID: 315688

Max Phase: Preclinical

Molecular Formula: C6H13NO2S

Molecular Weight: 163.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC(C)C(N)C(=O)O

Standard InChI:  InChI=1S/C6H13NO2S/c1-4(3-10-2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

Standard InChI Key:  JNHATNWAMGXQJQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.2000   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -3.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -1.9667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  2  1  0
  6  1  1  0
  7  8  1  0
  8  4  1  0
  9  4  1  0
 10  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA291210

   2-Amino-3-methyl-4-methylsulfanylbutanoic 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: 163.24

Molecular Weight (Monoisotopic): 163.0667

AlogP: 0.40

#Rotatable Bonds: 4

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.61

CX Basic pKa: 9.57

CX LogP: -1.71

CX LogD: -1.71

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: 0.38

References

1. Lim H, Kappler F, Hai TT, Hampton A..  (1986)  Isozyme-specific enzyme inhibitors. 12. C- and N-methylmethionines as substrates and inhibitors of methionine adenosyltransferases of normal and hepatoma rat tissues.,  29  (9): [PMID:3755757] [10.1021/jm00159a030]

Source

Source(1):

• Scientific Literature