Valsartan (C24H29N5O3): structure, properties and hazards

Names and identifiers

IUPAC name: (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
Synonyms: Diovan, ARB, CGP 48933
+ 36 more
CGP-48933, Prexxartan, (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine, NSC-758927, 80M03YXJ7I, L-Valine, N-(1-oxopentyl)-N-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, CHEBI:9927, DAFIRO COMPONENT VALSARTAN, COPALIA COMPONENT VALSARTAN, EXFORGE COMPONENT VALSARTAN, IMPRIDA COMPONENT VALSARTAN, ENTRESTO COMPONENT VALSARTAN, VALTURNA COMPONENT VALSARTAN, DAFIRO-HCT COMPONENT VALSARTAN, COPALIA-HCT COMPONENT VALSARTAN, IMPRIDA-HCT COMPONENT VALSARTAN, (S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine, DTXSID6023735, (2S)-3-Methyl-2-(pentanoyl-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)amino)butanoic acid, N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine, valsartanum, (S)-N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)-methyl)-valine, N-valeryl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)valine, (2S)-3-methyl-2-(N-((4-(2-(2H-1,2,3,4-tetrazol-5-yl)phenyl)phenyl)methyl)pentanamido)butanoic acid, (2S)-3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid, 48933, CGP, RefChem:6344, N-pentanoyl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-L-valine, C09CA03, DTXCID801508574, (2S)-3-Methyl-2-(N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)pentanamido)butanoic acid, Tareg, Provas, (S)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid, MFCD00865840
Molecular formula: C₂₄H₂₉N₅O₃
Empirical formula: C₂₄H₂₉N₅O₃
Molecular weight: 435.5 g/mol
Exact mass: 435.22704
CAS number: 137862-53-4
PubChem CID: 60846
Canonical SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Isomeric SMILES: CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
InChI: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
InChIKey: ACWBQPMHZXGDFX-QFIPXVFZSA-N
Molfile

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

Physical properties

Appearance: White to practically white fine powder[1]
Solubility in water: Soluble in ethanol and methanol[1]
log P: log Kow = 4.00 (average value)[1]
pKa: pKa = 3.6[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: 32
Rings: 3
Aromatic rings: 3
Fraction sp³ carbons (Fsp3): 0.38
H-bond donors: 2
H-bond acceptors: 5 computed here · PubChem 6
Rotatable bonds: 10
TPSA (Å²): 112.1 computed here · PubChem 112
Formal charge: 0
XLogP3: 4.4 PubChem
Complexity: 608 PubChem
Stereocenters: 1 definedCIP: C26: 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

C66.19%
H6.71%
N16.08%
O11.02%

Isotope pattern

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: 4.16 Crippen (Wildman and Crippen 1999)
log S (water solubility): -4.9 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.9 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 435.53
log P ≤ 5 (Crippen): 4.16
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 5

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: 99 company reports to ECHA. Source [2].

Health hazard

H361Suspected of damaging fertility or the unborn child (82.8% of reports)
H412Harmful to aquatic life with long lasting effects (21.2% of reports)

Precautionary statements: P203, P273, P280, P318, P405, P501

View all classifications (2)

[2] European Chemicals Agency (ECHA) · 99 reports · WarningH361, H412
[2] European Chemicals Agency (ECHA) · DangerH361, H412

Storage

Conditions for safe storage: Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: 2 - 8 °C Store with desiccant.[1]
Store at 25 °C (77 °F); excursions permitted to 15 to 30 °C (59 to 86 °F). Protect from moisture.[1]

Safety data sheets on the supplier’s page: Chem-Space.com Database, MedChemexpress MCE, Mcule.

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

Data last updated 2026-10-14.