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Arginine

Athanor · official

C6H14N4O2 · 174.2 g/mol

IUPAC name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid

Also called L-arginine

Amino acids
Open in Athanor
The structure of Arginine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses serious eye irritation

Names and identifiers

IUPAC name
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
Synonyms
L-arginine, L-(+)-Arginine, (S)-2-Amino-5-guanidinopentanoic acid
+ 35 more

L-Arg, Arginina, ARGININE, L-, Argininum, L-alpha-Amino-delta-guanidinovaleric acid, L-Arginin, 2-amino-5-guanidinovaleric acid, (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid, (2S)-2-amino-5-carbamimidamidopentanoic acid, (S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid, DTXSID6041056, CHEBI:16467, (S)-2-Amino-5-guanidinovaleric acid, 94ZLA3W45F, NSC-206269, (2S)-2-amino-5-guanidinopentanoic acid, (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid, DTXCID4021056, (2S)-2-amino-5-(carbamimidamido)pentanoic acid, l arginine, L-Isomer arginine, Monohydrate DL-arginine acetate, DL Arginine acetate, monohydrate, CHEBI:29016, (2S)-2-amino-5-((diaminomethylidene)amino)pentanoic acid, (2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid, Hypertensolol, Lytensopril, Rimantalist, NSC206269, L-Arginine High, Lytensopril-90, Arginine, L, Hypertenevide-12.5, L-Arginine 7401

Molecular formula
C6H14N4O2
Empirical formula
C3H7N2O
Molecular weight
174.2 g/mol
Exact mass
174.11168
CAS number
74-79-3
PubChem CID
6322
Canonical SMILES
C(CC(C(=O)O)N)CN=C(N)N
Isomeric SMILES
C(C[C@@H](C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
InChIKey
ODKSFYDXXFIFQN-BYPYZUCNSA-N
Molfile

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

Physical properties

Solubility in water
In water, 1.82 × 10⁵ mg/l @ 25 °C[1]
log P
log Kow = -4.20[1]
pKa
pKa = 2.24[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
12
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
5 computed here · PubChem 4
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
5
TPSA (Ų)
125.2 computed here · PubChem 128
Formal charge
0
XLogP3
-4.2 PubChem
Complexity
176 PubChem
Stereocenters
1 definedCIP: C8: 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

  • C41.37%
  • H8.10%
  • N32.16%
  • O18.37%

Isotope pattern

100%174.1128.2%175.114176.116

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
-1.34 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.25 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.77 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 174.2
  • log P ≤ 5 (Crippen): -1.34
  • H-bond donors ≤ 5: 5
  • 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

Warning

Most widely reported: 1,818 company reports to ECHA. Source [2].

  • Harmful or irritant
  • H319Causes serious eye irritation (13.3% of reports)

Precautionary statements: P264+P265, P280, P305+P351+P338, P337+P317

View all classifications (2)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 86.1% (1565 of 1818) of all reports.
  • [2] European Chemicals Agency (ECHA) · 1,818 reports · WarningH319

Safety data sheets on the supplier’s page: Veeprho, SynQuest Laboratories, Sigma-Aldrich.

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.