CAS 34522-32-2|(+)-Octopine|(2S)-5-carbamimidamido-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid|octopine|N2-(1-Carboxyethyl)-L-arginine|N2-([R]-1-Carboxyethyl)-L-arginine|D-(+)-Octopine|(R)-N2-(1-ca...

General Information

Structure

Molecular Formula

C₉H₁₈N₄O₄

Molecular Mass

246.26362

Exact Mass

246.13280508

Charge

InChI

InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1

InChIKey

IMXSCCDUAFEIOE-RITPCOANSA-N

Canonic Smiles

NC(=N)NCCC[C@@H](C(=O)O)N[C@@H](C(=O)O)C

Isomeric Smiles

C[C@H](C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-5.13

LogD (pH = 5.5)

-5.13

Log P

-5.13

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

12.15

Polar Surface Area

148.53

Polarizability

24.41

Molar Refractivity

69.28

LOG S

-0.59

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(+)-OctopineN2-(1-Carboxyethyl)-L-arginineN2-([R]-1-Carboxyethyl)-L-arginineD-(+)-Octopine(R)-N2-(1-carboxyethyl)-L-arginineOctopineN2-[(1R)-1-Carboxyethyl]-L-arginineD-OctopineN2-(1-Carboxyethyl)-L-arginineN2-(D-1-Carboxyethyl)-L-arginineArginine, N2-(1-carboxyethyl)-, L-L-Arginine, N2-[(1R)-1-carboxyethyl]-OctopineD-octopineD-octopineN(2)-(D-1-carboxyethyl)-L-arginineD-(+)-OctopineD-OctopineL-Arginine, N2-(1-carboxyethyl)-, (R)-

IUPAC name

(2S)-5-carbamimidamido-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid

IUPAC Traditional name

octopine D-(+)-octopine

Names and Identifiers

Registration numbers

PubChem SID

248980051622264678145120

MDL Number

MFCD00078080

CAS Number

34522-32-2