Basic information
- CAS
69400-55-1- Standard SMILES
CC(C)CC(N)C(O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C- InChIKey
QFAADIRHLBXJJS-IGIUEBDLSA-N- Molecular formula
- C21H38N4O8
- Average molar mass
- 474.5 g/mol
- Monoisotopic mass
- 474.26896418
Names & identifiers
- Preferred name
- CID 10050577
- IUPAC
- (2S)-2-[[(2S)-2-[[(2S)-2-[(3-amino-2-hydroxy-5-methylhexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
- English name
- N-(3-Amino-2-hydroxy-5-methylhexanoyl)-L-Val-L-Val-L-Asp-OH
- Molecular formula
- C21H38N4O8
- Molecular weight
- 474.55
Names & synonyms
SCHEMBL11581056AMASTATINC01552Amastatin A2AMASTATIN HCLH-(2S,3R)-AHMH-VAL-VAL-ASP-OH HCLN-(3-Amino-2-hydroxy-5-methylhexanoyl)-L-Val-L-Val-L-Asp-OH(2S,3R)-[3-AMINO-2-HYDROXY-5-METHYLHEXANOYL]-VAL-VAL-ASP-OH HCL[(2S,3R)-3-AMINO-2-HYDROXY-5-METHYLHEXANOYL]-VAL-VAL-ASP HYDROCHLORIDE(2S,3R)-3-Amino-2-hydroxy-5-methylhexanoyl-Val-Val-Asp hydrochloride USP/EP/BPL-Aspartic acid, N-(3-amino-2-hydroxy-5-methyl-1-oxohexyl)-L-valyl-L-valyl- (9CI)
Database identifiers
- CAS
69400-55-1- PubChem CID
- 10050577
- Nikkaji
- J93.423B
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 710
Physicochemical properties
- Boiling point
- 795.1 · 795.1±60.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- storage temp.
- -15 °C · -15°C
- pka
- 2.87 · 2.87±0.10(Predicted)
Chemistry & industry
Applications
UsesAmastatin Hydrochloride is a competitve aminopeptidase inhibitor.
Suppliers2 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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