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Ornithine

Athanor · official

C5H12N2O2 · 132.16 g/mol

IUPAC name: (2S)-2,5-diaminopentanoic acid

Also called L-ornithine, urea cycle

Amino acids
Open in Athanor
The structure of Ornithine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2S)-2,5-diaminopentanoic acid
Synonyms
L-ornithine, urea cycle, (S)-2,5-Diaminopentanoic acid
+ 35 more

(S)-Ornithine, (S)-2,5-diaminovaleric acid, (2S)-2,5-diaminopentanoic acid, (S)-alpha,delta-Diaminovaleric acid, Ornitina, (+)-S-Ornithine, Ornithinum, (S)-2,5-Diaminopentanoate, L-(-)-Ornithine, NSC-758894, E524N2IXA3, CHEBI:15729, DTXSID00883219, CHEBI:18257, DTXSID00860383, RefChem:856923, 2,5 Diaminopentanoic Acid, A05BA06, DTXCID40197342, DTXCID201022768, (2S)-2,5-diaminopentanoate;hydron, 200-731-7, 2,5-Diaminopentanoate, 2,5-Diaminovaleric acid, Ornithine [INN], Ornithinum [Latin], Ornitina [Spanish], L-Norvaline, 5-amino-, Ornithine (VAN), Pentanoic acid, 2,5-diamino-, (S)-, ORNITHINE, L-, MFCD00242584, BRN 1722298, Ornithine, (L)-Isomer, Ornithine (INN)

Molecular formula
C5H12N2O2
Empirical formula
C5H12N2O2
Molecular weight
132.16 g/mol
Exact mass
132.08988
CAS number
70-26-8
PubChem CID
6262
Canonical SMILES
C(CC(C(=O)O)N)CN
Isomeric SMILES
C(C[C@@H](C(=O)O)N)CN
InChI
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey
AHLPHDHHMVZTML-BYPYZUCNSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
4
TPSA (Ų)
89.3
Formal charge
0
XLogP3
-4.4 PubChem
Complexity
95 PubChem
Stereocenters
1 definedCIP: C5: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C45.44%
  • H9.15%
  • N21.20%
  • O24.21%

Isotope pattern

100%132.0906.4%133.093134.094

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.86 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.15 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.56 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 132.16
  • log P ≤ 5 (Crippen): -0.86
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 100% (6 of 6) of all reports.[1]

Safety data sheets on the supplier’s page: Angene Chemical, AppChem, Alfa Chemistry.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.