(2R)-2-amino-4-(methylsulfanyl)pentanoic acid

ID: ALA45530

PubChem CID: 44293665

Max Phase: Preclinical

Molecular Formula: C6H13NO2S

Molecular Weight: 163.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H13NO2S/c1-4(10-2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m1/s1

Standard InChI Key:  AVIDUIVZJUIQGO-BRJRFNKRSA-N

Molfile:  

     RDKit          2D

 11 10  0  0  1  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
    4.7292   -2.3292    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
    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
    2.6417   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -1.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  2  0
  5  2  1  0
  6  1  1  0
  7  8  1  0
  8  3  1  0
  9  7  1  0
 10  8  1  0
  2 11  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA45530

   2-Amino-4-methylsulfanyl-pentanoic 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: 0.54

#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: 9.49

CX LogP: -1.88

CX LogD: -1.88

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.63

Np Likeness Score: 0.47

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