Basic information
- CAS
60079-22-3- Standard SMILES
NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O- InChIKey
KXAWLANLJYMEGB-UHFFFAOYSA-N- Molecular formula
- C8H12N2O7
- Average molar mass
- 248.19 g/mol
- Monoisotopic mass
- 248.06445073
Overview
L-beta-aspartyl-L-aspartic acid is a dipeptide.
Names & identifiers
- Preferred name
- beta-Aspartylaspartic acid
- IUPAC
- 2-[(3-amino-3-carboxypropanoyl)amino]butanedioic acid
- English name
- 2-[(3-aMino-3-carboxy-propanoyl)aMino]butane
- Molecular formula
- C8H12N2O7
- Molecular weight
- 248.19
Names & synonyms
DTXSID60298002RefChem:1079618DTXCID00249139beta-Aspartylaspartic acidL-beta-aspartyl-L-aspartic acid2-[(3-amino-3-carboxypropanoyl)amino]butanedioic acidbeta-Aspartylaspartatebeta-Asp-AspAspartic acid condensate((R)-3-amino-3-carboxypropanoyl)-L-aspartic acidb-Asp-AspNSC120024
Show more names
Ornithine aspartate-2Nmda,ornithine Impurityβ-Aspartyl-Aspartic AcidBeta-Aspartyl-Aspartic AcidOrnithine aspartate impurity BL-Aspartic acid, L-β-aspartyl-L-Ornithine L-Aspartate Impurity 2
SCHEMBL14951332-[(3-amino-3-carboxy-propanoyl)amino]butanedioic acidCHEBI:167918NSC-120024Beta-Asp-Asp; (S)-2-((S)-3-amino-3-carboxypropanamido)succinic acid
Database identifiers
- CAS
60079-22-3- PubChem CID
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
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 152 · 152-153 °C
- Boiling point
- 594.1 · 594.1±50.0 °C(Predicted)
- Density
- 1.602 · 1.602±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- pka
- 2.39 · 2.39±0.10(Predicted)
- color
- White to off-white
- InChI
- InChI=1/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4-/s3
- InChIKey
- KXAWLANLJYMEGB-APQYWOSTNA-N
- SMILES
- C(O)(=O)[C@H](CC(O)=O)NC(=O)C[C@@H](C(O)=O)N |&1:3,12,r|
Chemistry & industry
Applications
Usesβ-Aspartyl aspartic acid is used as a ligand in targeting SDF-1/CXCL12 with ligands that prevents activation of CXCR4 through structure-based drug design.
Upstream & downstream products
Upstream raw materials
Suppliers97 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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