(L)-4-hydroxy-isoleucine

ID: ALA4101687

Cas Number: 781658-23-9(Water)

PubChem CID: 2773624

Product Number: H580281, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H13NO3

Molecular Weight: 147.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4?,5-/m0/s1

Standard InChI Key:  OSCCDBFHNMXNME-DSDZBIDZSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   16.6418  -15.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3509  -15.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0641  -16.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0641  -15.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3509  -14.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0641  -14.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6418  -14.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6418  -13.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732  -15.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9342  -14.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
  1  2  1  0
  2  4  1  1
  4  3  2  0
  2  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  7 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101687

   4-Hydroxy Isoleucine

Molecule Features

Natural Product: Yes

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: 147.17

Molecular Weight (Monoisotopic): 147.0895

AlogP: -0.58

#Rotatable Bonds: 3

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.46

CX Basic pKa: 9.22

CX LogP: -2.93

CX LogD: -2.94

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: 0.99

References

1.  (2014)  D-serine transporter inhibitors as pharmaceutical compositions for the treatment of central nervous system disorders, 

Source

Source(1):

• Patent Bioactivity Data