Aspartylalanine
Basic information
- CAS
13433-02-8- Standard SMILES
C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O- InChIKey
DVUFTQLHHHJEMK-IMJSIDKUSA-N- Molecular formula
- C7H12N2O5
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 204.07462149
Overview
Asp-Ala is a dipeptide. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Aspartylalanine
- IUPAC
- (3S)-3-amino-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid
- English name
- H-ASP-ALA-OH
- Molecular formula
- C7H12N2O5
- Molecular weight
- 204.18
Names & synonyms
13433-02-8aspartylalaninealpha-Asp-alaalpha-AspartylalanineN-L-alpha-Aspartyl-L-alanine(3S)-3-amino-4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid(3S)-3-amino-4-(((1S)-1-carboxyethyl)amino)-4-oxobutanoic acidRefChem:114607H-Asp-Ala-OHAspartyl-AlanineMFCD00037231(S)-3-Amino-4-(((S)-1-carboxyethyl)amino)-4-oxobutanoic acid
Show more names
ASP-ALAL-aspartyl-alanineL-Alanine, L-α-aspartyl-L-ASPARTIC ACID-L-ALANINE
CHEMBL17503L-Aspartyl-L-Alanine(S)-3-Amino-4-[[(S)-1-carboxyethyl]amino]-4-oxobutanoic AcidL-Asp-L-AlaL-alpha-aspartyl-L-alanineSCHEMBL3341838CHEBI:73826DTXSID10928569
Database identifiers
- CAS
13433-02-8- PubChem CID
- 5491963
- DTXSID
DTXSID10928569- ChEMBL
CHEMBL17503- ChEBI
CHEBI:73826- Nikkaji
- J81.614K
Properties
Computed structural properties
- XLogP
- -4.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- pka
- 1 · pKa1 2.73,pKa2 3.61,pKa3 7.99（25℃）
- Sequence
- Asp-Ala
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- 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
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
Uses(S)-3-Amino-4-(((S)-1-carboxyethyl)amino)-4-oxobutanoic Acid can be useful in separating an overlapped1H peak and identifying its 1H-1H correlations with the use of single-channel 1H solid-state NMR at fast MAS.
Additional notes
DefinitionChEBI: A dipeptide formed from L-alpha-aspartyl and L-valine residues.
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Compound notes
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