Basic information
- CAS
123951-76-8- Standard SMILES
COC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O- InChIKey
HGYMNWYWRJQIDD-DDVMBVCGSA-N- Molecular formula
- C26H40N6O11
- Average molar mass
- 612.6 g/mol
- Monoisotopic mass
- 612.27550611
Names & identifiers
- Preferred name
- L-Threonine, N-(N-(N2-(N-L-threonyl-L-threonyl)-L-asparaginyl)-L-tyrosyl)-, methyl ester
- IUPAC
- methyl (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoate
Names & synonyms
H-Thr-Thr-Asn-Tyr-Thr-OCH3123951-76-8L-Threonine, N-(N-(N2-(N-L-threonyl-L-threonyl)-L-asparaginyl)-L-tyrosyl)-, methyl esterL-Threonine, N-[N-[N2-(N-L-threonyl-L-threonyl)-L-asparaginyl]-L-tyrosyl]-, methyl esterDTXSID40154157Methyl L-threonyl-L-threonyl-L-asparaginyl-L-tyrosyl-L-threoninate
Database identifiers
- CAS
123951-76-8- PubChem CID
- 451604
- DTXSID
DTXSID40154157
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 293 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 17
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 991
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…