Norvaline
Athanor · official
C5H11NO2 · 117.15 g/mol
IUPAC name: (2S)-2-aminopentanoic acid
Also called 2-aminopentanoic acid
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- (2S)-2-aminopentanoic acid
- Synonyms
- 2-aminopentanoic acid, L-norvaline, (S)-2-Aminopentanoic acid
+ 36 more
(2S)-2-aminopentanoic acid, L-2-Aminovaleric acid, L-2-aminopentanoic acid, A70UKS48FE, CHEBI:18314, DTXSID701018015, NSC-203786, alpha-Aminovaleric acid, RefChem:854766, (2S)-2-azaniumylpentanoate, DTXCID801476214, 229-543-3, h-nva-oh, L-2-aminopentanoate, (S)-2-Aminovaleric acid, MFCD00064421, Norvaline, L-, Norvaline (VAN), Pentanoic acid, 2-amino-, L(+)-Norvaline, 2S-amino-pentanoic acid, Pentanoic acid, 2-amino-, (S)-, EINECS 229-543-3, Valeric acid, 2-amino-, HY-Y0399, BDBM50357215, DB04185, NVA, C01826, Q418707, (S)-2-Aminovaleric acid; a-L-Aminopentanoic acid, L-NVA-OH, UNII-A70UKS48FE, alpha-L-Aminopentanoic acid, l-(+)-norvaline, NSC 203786
- Molecular formula
- C5H11NO2
- Empirical formula
- C5H11NO2
- Molecular weight
- 117.15 g/mol
- Exact mass
- 117.07898
- CAS number
- 6600-40-4
- PubChem CID
- 65098
- Canonical SMILES
- CCCC(C(=O)O)N
- Isomeric SMILES
- CCC[C@@H](C(=O)O)N
- InChI
- InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
- InChIKey
- SNDPXSYFESPGGJ-BYPYZUCNSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 8
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.8
- H-bond donors
- 2
- H-bond acceptors
- 2 computed here · PubChem 3
- Rotatable bonds
- 3
- TPSA (Ų)
- 63.3
- Formal charge
- 0
- XLogP3
- -2.1 PubChem
- Complexity
- 82 PubChem
- Stereocenters
- 1 definedCIP: C4: 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
- C51.26%
- H9.46%
- N11.96%
- O27.31%
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
- 0.2 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.49 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.39 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 117.15
- log P ≤ 5 (Crippen): 0.2
- 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: 8 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (25% of reports)
- H319Causes serious eye irritation (25% of reports)
- H335May cause respiratory irritation (25% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
View all classifications (2)
- [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 75% (6 of 8) of all reports.
- [1] European Chemicals Agency (ECHA) · 8 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: BLD Pharm, BOC Sciences, Achemtek.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- GC-MSMassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank of North America (MoNA) (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · positive)
- LC-MSMassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · POSITIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (positive)
- FTIRSpectraBase (Bruker Tensor 27 FT-IR · KBr1)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [4]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.