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Alanine

Athanor · official

C3H7NO2 · 89.09 g/mol

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

Also called L-alanine, 2-aminopropanoic acid

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

Names and identifiers

IUPAC name
(2S)-2-aminopropanoic acid
Synonyms
L-alanine, 2-aminopropanoic acid, (S)-Alanine
+ 36 more

(2S)-2-Aminopropanoic acid, L-alpha-alanine, (S)-2-Aminopropanoic acid, L-2-Aminopropionic acid, 2-Aminopropionic acid, L-(+)-Alanine, L-2-Aminopropanoic acid, L-alpha-Aminopropionic acid, (L)-Alanine, alpha-Aminopropionic acid, alanina, L-S-Aminopropionic acid, Alaninum, ALANINE, L-, Propanoic acid, 2-amino-, (S)-, OF5P57N2ZX, 2-Ammoniopropanoate, NSC-206315, (2S)-2-aminopropanoate, CHEBI:16977, DTXSID20873899, l alanine, L-Isomer alanine, CHEBI:16449, Alanine, L, RefChem:6373, DTXCID001012092, 200-273-8, (2S)-2-azaniumylpropanoate, 2-Aminopropanoate, 2-Aminopropanoic acid, NSC7602, H-Ala-OH, alpha-Alanine, (S)-(+)-Alanine, L-2-Aminopropionsaeure

Molecular formula
C3H7NO2
Empirical formula
C3H7NO2
Molecular weight
89.09 g/mol
Exact mass
89.04768
CAS number
56-41-7
PubChem CID
5950
Canonical SMILES
CC(C(=O)O)N
Isomeric SMILES
C[C@@H](C(=O)O)N
InChI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey
QNAYBMKLOCPYGJ-REOHCLBHSA-N
Molfile

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

Physical properties

Appearance
White crystalline powder[2]
3 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Other Solid[1] EPA Chemical Data Reporting (CDR)
–CBI[1] EPA Chemical Data Reporting (CDR)
–shownWhite crystalline powder[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sax's Dangerous Properties of Industrial Materials. 10th ed. Volumes 1-3 New York, NY: John Wiley & Sons Inc., 1999., p. 93
Odor
Odorless[2]
Solubility in water
In water, 1.64 × 10⁵ mg/L at 25 °C[2]
log P
log Kow = -2.85[2]
pKa
pKa1 = 2.34 (carboxylic acid)[2]
2 values

Only one source reports it.

ValueAs writtenSource
–shownpKa1 = 2.34 /carboxylic acid/[2] Hazardous Substances Data Bank (HSDB)cites Araki K, Ozeki T; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Amino Acids. Online Posting Date: July 18, 2003.
–pKa2 = 9.69 /primary amine/[2] Hazardous Substances Data Bank (HSDB)cites Araki K, Ozeki T; Kirk-Othmer Encyclopedia of Chemical Technology. (2005). NY, NY: John Wiley & Sons; Amino Acids. Online Posting Date: July 18, 2003.

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
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
1
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-3 PubChem
Complexity
61 PubChem
Stereocenters
1 definedCIP: C2: 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

  • C40.44%
  • H7.92%
  • N15.72%
  • O35.91%

Isotope pattern

100%89.0483.8%90.05091.052

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
-0.58 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.32 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 89.09
  • log P ≤ 5 (Crippen): -0.58
  • 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

This chemical does not meet GHS hazard criteria for 99% (294 of 297) of all reports.[3]

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

Data last updated 2026-10-14.