CID 6993147
Basic information
- CAS
17136-26-4- Standard SMILES
CC(C)[C@H](NC(=O)CC[NH3+])C(=O)[O-]- InChIKey
DVIZUEAPVZZYCO-ZETCQYMHSA-N- Molecular formula
- C8H16N2O3
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.11609238
Overview
See also: beta-Alanyl-L-valine (preferred).
Names & identifiers
- Preferred name
- CID 6993147
- IUPAC
- (2S)-2-(3-azaniumylpropanoylamino)-3-methylbutanoate
- English name
- H-β-Ala-Val-OH
- Molecular formula
- C8H16N2O3
- Molecular weight
- 188.23
Names & synonyms
β-Ala-L-ValH-β-Ala-Val-OHH-b-Ala-Val-OHL-Valine, β-alanyl-
Database identifiers
- CAS
17136-26-4- PubChem CID
- 6993147
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 255 °C · 255 °C
- Boiling point
- 422.4 · 422.4±30.0 °C(Predicted)
- Density
- 1.136 · 1.136±0.06 g/cm3(Predicted)
- pka
- 3.33 · 3.33±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…