Alanyl-phosphoseryl-phosphotyrosyl-seryl-alanine
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Basic information
- CAS
148832-06-8- Standard SMILES
C[C@H](N)C(=O)C([C@](C(=O)O)(C(=O)[C@@H](N)CO)N(C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)P(=O)(O)O)P(=O)(O)O- InChIKey
CUNARXCTGFYKJV-NIHGWDQDSA-N- Molecular formula
- C21H33N5O15P2
- Average molar mass
- 657.5 g/mol
- Monoisotopic mass
- 657.14483936
Overview
synthesized by "global" phosphite-triester phosphorylation
Names & identifiers
- Preferred name
- Alanyl-phosphoseryl-phosphotyrosyl-seryl-alanine
- IUPAC
- (2R,5S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]-phosphonoamino]-2-[(2S)-2-amino-3-hydroxypropanoyl]-4-oxo-3-phosphonohexanoic acid
- English name
- alanyl-phosphoseryl-phosphotyrosyl-seryl-alanine
- Molecular formula
- C21H33N5O15P2
- Molecular weight
- 657.46
Names & synonyms
AsptpsaAlanyl-phosphoseryl-phosphotyrosyl-seryl-alanineAla-ser(P)-tyr(P)-ser-alaRefChem:110500148832-06-8(2R,5S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]-phosphonoamino]-2-[(2S)-2-amino-3-hydroxypropanoyl]-4-oxo-3-phosphonohexanoic acidDTXSID50933490N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-L-seryl-(5S)-5-amino-2-[(2S)-2-amino-3-hydroxypropanoyl]-4-oxo-N,3-diphosphono-L-norleucineN-[2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]seryl-5-amino-2-(2-amino-3-hydroxypropanoyl)-4-oxo-N,3-diphosphononorleucineL-Alanine, L-alanyl-O-phosphono-L-seryl-O-phosphono-L-tyrosyl-L-seryl- (9CI)
Database identifiers
- CAS
148832-06-8- PubChem CID
- 132853
- DTXSID
DTXSID50933490
Properties
Computed structural propertiesFilling in
- XLogP
- -14.1
- Topological polar surface area
- 375 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 16
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Density
- 1.601 · 1.601±0.06 g/cm3(Predicted)
- pka
- 1.27 · 1.27±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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