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Norleucine

Athanor · official

C6H13NO2 · 131.17 g/mol

IUPAC name: (2S)-2-aminohexanoic acid

Also called 2-aminohexanoic acid, Nle

Amino acids
Open in Athanor
The structure of Norleucine
Drawn from its SMILES with RDKit
Harmful or irritantWarningMay cause an allergic skin reaction

Names and identifiers

IUPAC name
(2S)-2-aminohexanoic acid
Synonyms
2-aminohexanoic acid, Nle, L-Norleucine
+ 37 more

(S)-2-Aminohexanoic acid, Caprine, (2S)-2-aminohexanoic acid, Glycoleucine, L-(+)-Norleucine, L-2-Aminohexanoic acid, 2-Aminocaproic acid, Hexanoic acid, 2-amino-, (S)-, L-Aminohexanoate, alpha-Aminocaproic acid, L-Aminohexanoic acid, 832C8OV84S, NSC-10378, CHEBI:18347, DTXSID70883362, Norleucine, L, L-Isomer Norleucine, RefChem:854734, (2S)-2-azaniumylhexanoate, DTXCID201022899, 206-321-4, H-Nle-OH, L-2-Aminohexanoate, Norleucine, L-, 2S-amino-hexanoic acid, 2-Aminocaproate, (S)-2-Aminocaproic acid, (S)-Norleucine, L(+)-Norleucine, MFCD00064423, NSC 10378, UNII-832C8OV84S, BRN 1721750, (S)-2-aminohexanoate, (S)-2-amino-Hexanoate, .alpha.-Aminocaproic acid, n-C4H9CH(NH2)COOH

Molecular formula
C6H13NO2
Empirical formula
C6H13NO2
Molecular weight
131.17 g/mol
Exact mass
131.09463
CAS number
327-57-1
PubChem CID
21236
Canonical SMILES
CCCCC(C(=O)O)N
Isomeric SMILES
CCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
LRQKBLKVPFOOQJ-YFKPBYRVSA-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)
0.83
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
4
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-1.5 PubChem
Complexity
93 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

  • C54.94%
  • H9.99%
  • N10.68%
  • O24.39%

Isotope pattern

100%131.0957.1%132.098133.100

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
0.59 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.76 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.27 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 131.18
  • log P ≤ 5 (Crippen): 0.59
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

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: 42 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H317May cause an allergic skin reaction (90.5% of reports)

Precautionary statements: P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
  • [1] European Chemicals Agency (ECHA) · 42 reports · WarningH317

Safety data sheets on the supplier’s page: BenchChem, A2B Chem, Biorbyt.

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. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  8. ·Literature on PubChem

Data last updated 2026-10-14.