CID 7359121
Basic information
- CAS
3918-90-9- Standard SMILES
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]- InChIKey
IEHDJWSAXBGJIP-RYUDHWBXSA-N- Molecular formula
- C14H20N2O3
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.1473925
Overview
See also: Phe-Val (preferred).
Names & identifiers
- Preferred name
- CID 7359121
- IUPAC
- (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-methylbutanoate
- English name
- H-Phe-Val-OH
- Molecular formula
- C14H20N2O3
- Molecular weight
- 264.32
Names & synonyms
PHE-VALFVL-Phe-L-ValH-Phe-Val-OHPhe-L-Val, L-L-PHENYLALANYL-L-VALINEL-Valine, L-phenylalanyl-(S)-2-((S)-2-Amino-3-phenylpropanamido)-3-methylbutanoic acid
Database identifiers
- CAS
3918-90-9- PubChem CID
- 7359121
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
LogP-0.84
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 509 · 509.0±50.0 °C(Predicted)
- Density
- 1.166 · 1.166±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 3.17 · 3.17±0.10(Predicted)
- form
- powder
- color
- white
- InChI
- 1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)
- InChIKey
- IEHDJWSAXBGJIP-UHFFFAOYSA-N
- SMILES
- CC(C)C(NC(=O)C(N)Cc1ccccc1)C(O)=O
- UNSPSC Code
- 12352200 · 12352200
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Applications
UsesL-Phenylalanyl-L-valine is a valine derivative[1].
Additional notes
DefinitionChEBI: Phe-Val is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It is functionally related to a L-phenylalanine and a L-valine.
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Related reactions
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Compound notes
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