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Pantothenic acid

Athanor · official

C9H17NO5 · 219.23 g/mol

IUPAC name: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

Also called vitamin B5, pantothenate

Vitamins
Open in Athanor
The structure of Pantothenic acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Synonyms
vitamin B5, pantothenate, D-pantothenic acid
+ 36 more

Chick antidermatitis factor, (+)-Pantothenic acid, Vitamin B-5, Kyselina pantothenova, D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine, Pantothenic acid (d), 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid, (D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (R)-, N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine, 19F5HK2737, DTXSID9023417, CHEBI:46905, B 5, Vitamin, CHEBI:7916, Cantopal, Calc pantoth, 3-(((2R)-2,4-dihydroxy-3,3-dimethylbutanoyl)amino)propanoic acid, 3-(((2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl)amino)propanoic acid, 3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid, Pantothenate, Zinc, B5, Vitamin, Vitamin B 5, Pantothenate, Calcium, PureVita Vitamin B5, RefChem:6101, DTXCID203417, CHEBI:176840, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-,(R)-, 201-229-0, 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, PANTOTHENOIC ACID, (D)-(+)-Pantothenic acid, Kyselina pantothenova [Czech], HSDB 1020

Molecular formula
C9H17NO5
Empirical formula
C9H17NO5
Molecular weight
219.23 g/mol
Exact mass
219.11067
CAS number
79-83-4
PubChem CID
6613
Canonical SMILES
CC(C)(CO)C(C(=O)NCCC(=O)O)O
Isomeric SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
InChI
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKey
GHOKWGTUZJEAQD-ZETCQYMHSA-N
Molfile

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

Physical properties

TemperaturePressureDensity
Appearance
Viscous hygroscopic liquid[1]
Melting point
MELTING POINT: 170-172 °C (CA SALT)[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
15
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.78
H-bond donors
4
H-bond acceptors
4 computed here · PubChem 5
Rotatable bonds
6
TPSA (Ų)
106.9 computed here · PubChem 107
Formal charge
0
XLogP3
-1.1 PubChem
Complexity
239 PubChem
Stereocenters
1 definedCIP: C6: R
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

  • C49.31%
  • H7.82%
  • N6.39%
  • O36.49%

Isotope pattern

100%219.11110%220.1141.5%221.116222.118

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
-1.04 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.15 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.79 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 219.24
  • log P ≤ 5 (Crippen): -1.04
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 4

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% (3 of 3) of all reports.[2]

Safety data sheets on the supplier’s page: Achemtek, AiFChem, an XtalPi Company, LGC Standards.

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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · 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.