Benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl ester
Basic information
- CAS
128901-55-3- Standard SMILES
COC(=O)[C@H](Cc1ccccc1)OP(=O)(O)[C@H](CC(C)C)N[C@@H](C)C(=O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1- InChIKey
HLJZNCINMYDAOE-WIHVIGOGSA-N- Molecular formula
- C29H40N3O9P
- Average molar mass
- 605.6 g/mol
- Monoisotopic mass
- 605.25021686
Overview
inhibitor of aspartyl proteinases designed to be structural mimic of the tetrahedral transition-state imtermediate encountered during aspartic proteinase catalysis
Names & identifiers
- Preferred name
- Benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl ester
- IUPAC
- [(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acid
- English name
- benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl ester
- Molecular formula
- C29H40N3O9P
- Molecular weight
- 605.62
Names & synonyms
Cbzaal(P)(O)fome128901-55-3Benzyloxycarbonylalanyl-alanyl-leucyl phosphinate-3-phenyllactic acid methyl esterCbz-ala-ala-leu(P)-(O)-phe-omeRefChem:118971[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy-[(1R)-3-methyl-1-[[(2S)-1-oxo-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propan-2-yl]amino]butyl]phosphinic acidDTXSID80926234(4S,7R,9S)-4-Benzyl-N-{N-[(benzyloxy)(hydroxy)methylidene]-L-alanyl}-6-hydroxy-9-methyl-7-(2-methylpropyl)-3,6-dioxo-2,5-dioxa-8-aza-6lambda~5~-phosphadecan-10-imidic acid(R-(R*,S*))-N-((Phenylmethoxy)carbonyl)-L-alanyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-L-alaninamide4-Benzyl-N-{N-[(benzyloxy)(hydroxy)methylidene]alanyl}-6-hydroxy-9-methyl-7-(2-methylpropyl)-3,6-dioxo-2,5-dioxa-8-aza-6lambda~5~-phosphadecan-10-imidic acidL-Alaninamide, N-((phenylmethoxy)carbonyl)-L-alanyl-N-(1-(hydroxy(2-methoxy-2-oxo-1-(phenylmethyl)ethoxy)phosphinyl)-3-methylbutyl)-, (R-(R*,S*))-L-Alaninamide, N-[(phenylmethoxy)carbonyl]-L-alanyl-N-[(1R)-1-[hydroxy[(1S)-2-methoxy-2-oxo-1-(phenylmethyl)ethoxy]phosphinyl]-3-methylbutyl]- (9CI)
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 17
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 935
Physicochemical properties
- Density
- 1.24 · 1.240±0.06 g/cm3(Predicted)
- pka
- 2.58 · 2.58±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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