rac-6-(2-Oxo-imidazolidin-4-yl)-hexanoic acid

ID: ALA2286782

Cas Number: 51775-26-9

PubChem CID: 21586236

Max Phase: Preclinical

Molecular Formula: C9H16N2O3

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCC1CNC(=O)N1

Standard InChI:  InChI=1S/C9H16N2O3/c12-8(13)5-3-1-2-4-7-6-10-9(14)11-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)

Standard InChI Key:  XLSSQNJMENVFNN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   29.8580  -17.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5531  -17.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2854  -17.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9806  -17.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7129  -17.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4079  -17.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1403  -17.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8354  -17.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1775  -16.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8066  -16.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0082  -16.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5639  -16.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0877  -17.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7069  -15.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
 11 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286782

   6-(2-Oxoimidazolidin-4-yl)hexanoic 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: 200.24

Molecular Weight (Monoisotopic): 200.1161

AlogP: 0.70

#Rotatable Bonds: 6

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.57

CX Basic pKa: ┄

CX LogP: 0.31

CX LogD: -2.45

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.55

Np Likeness Score: 1.15

References

1. Nudelman A, Marcovici-Mizrahi D, Nudelman A, Flint D, Wittenbach V.  (2004)  Inhibitors of biotin biosynthesis as potential herbicides,  60  (8): [10.1016/j.tet.2003.12.047]

Source

Source(1):

• Scientific Literature