(2S)-1-cyano-2-hydroxy-3-butene

ID: ALA2270347

Cas Number: 6071-81-4

PubChem CID: 10654175

Max Phase: Preclinical

Molecular Formula: C5H7NO

Molecular Weight: 97.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@@H](O)CC#N

Standard InChI:  InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1

Standard InChI Key:  PBCLOVRWBLGJQA-RXMQYKEDSA-N

Molfile:  

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.6951   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -2.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  6
  4  6  1  0
  6  7  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270347

   Butene, (S)-1-cyano-2-hydroxy-3-

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: 97.12

Molecular Weight (Monoisotopic): 97.0528

AlogP: 0.45

#Rotatable Bonds: 2

Polar Surface Area: 44.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.05

CX LogD: 0.05

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.51

Np Likeness Score: 0.71

References

1. Galletti S, Bernardi R, Leoni O, Rollin P, Palmieri S..  (2001)  Preparation and biological activity of four epiprogoitrin myrosinase-derived products.,  49  (1): [PMID:11170613] [10.1021/jf000736f]

Source

Source(1):

• Scientific Literature