NoName_1308
Basic information
- CAS
58471-53-7- Standard SMILES
NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O- InChIKey
FRYULLIZUDQONW-UHFFFAOYSA-N- Molecular formula
- C8H12N2O7
- Average molar mass
- 248.19 g/mol
- Monoisotopic mass
- 248.06445073
Overview
Aspartyl-Aspartate is a dipeptide.
Names & identifiers
- Preferred name
- NoName_1308
- IUPAC
- 2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
- English name
- H-Asp-Asp-OH
- Molecular formula
- C8H12N2O7
- Molecular weight
- 248.19
Names & synonyms
NoName_1308RefChem:1092500DTXSID40902099DTXCID401330347aspartyl-aspartateaspartylaspartic acidaspartylaspartateDD dipeptideD-D DipeptideL-Aspartyl-L-AspartateAspartic Acid Impurity 1Aspartate Aspartate dipeptide
Show more names
ASP-ASPH-Asp-Asp-OHdiaspartic acidH-L-ASP-L-ASP-OHOrnithine Impurity 8Ornithine aspartate-3α-Aspartyl-Aspartic AcidL-ASPARTYL-L-ASPARTIC ACIDL-Ornithine Related CompoundAlpha-Aspartyl-Aspartic Acid
Aspartate-Aspartate dipeptideSCHEMBL4345612-[(2-amino-3-carboxypropanoyl)amino]butanedioic acidCHEBI:174279FRYULLIZUDQONW-UHFFFAOYSA-NDDNSC332639AKOS020225020
Database identifiers
- CAS
58471-53-7- PubChem CID
- 332965
- ChEBI
CHEBI:174279
Properties
Computed structural properties
- XLogP
- -5
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 341
Experimental & physicochemical properties
LogP-4.91
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 587.7 · 587.7±50.0 °C(Predicted)
- Density
- 1.602 · 1.602±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 2.77 · 2.77±0.10(Predicted)
- Sequence
- Asp-Asp
- InChI
- InChI=1/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4-/s3
- InChIKey
- FRYULLIZUDQONW-APQYWOSTNA-N
- SMILES
- [C@@H](C(=O)O)(CC(=O)O)NC(=O)[C@@H](N)CC(=O)O |&1:0,11,r|
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Additional notes
DefinitionChEBI: Asp-Asp is a dipeptide formed from two L-aspartic acid units. It has a role as a Mycoplasma genitalium metabolite. It is functionally related to a L-aspartic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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