Propionyl-Carnitine

ID: ALA2074916

Cas Number: 18828-58-5

PubChem CID: 107738

Product Number: P342669, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H19NO4

Molecular Weight: 217.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Propionyl-Carnitine | Propionylcarnitine|17298-37-2|Propionyl carnitine|O-Propionylcarnitine|3-(propionyloxy)-4-(trimethylammonio)butanoate|3-propanoyloxy-4-(trimethylazaniumyl)butanoate|3-(propanoyloxy)-4-(trimethylazaniumyl)butanoate|CHEBI:28867|Propionyl-Carnitine|3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt|1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-, inner salt|HSDB 7589|Acylcarnitine C3:0|SCHEMBL156850|CHEMBL2074916|DTXSID20938255|LMFA07070105|AKOSShow More⌵

Canonical SMILES:  CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

Standard InChI:  InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3

Standard InChI Key:  UFAHZIUFPNSHSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
  -13.8482    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0232    6.8357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0232    6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1982    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0232    7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7857    7.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607    7.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1982    8.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7857    8.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1982    9.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607    8.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5482    8.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5482    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7232    6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9607    6.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
M  CHG  2   2   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2074916

   (±)-Propionylcarnitine chloride

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: 217.26

Molecular Weight (Monoisotopic): 217.1314

AlogP: -0.85

#Rotatable Bonds: 6

Polar Surface Area: 66.43

Molecular Species: ACID

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.19

CX Basic pKa: ┄

CX LogP: -3.75

CX LogD: -2.98

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.43

Np Likeness Score: 0.68

References

1. Wu X, Huang W, Prasad PD, Seth P, Rajan DP, Leibach FH, Chen J, Conway SJ, Ganapathy V..  (1999)  Functional characteristics and tissue distribution pattern of organic cation transporter 2 (OCTN2), an organic cation/carnitine transporter.,  290  (1): [PMID:10454528]

Source

Source(1):

• TP-search Transporter Database