N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
Basic information
- CAS
27317-69-7- Standard SMILES
C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)O- InChIKey
BZNDDHWTEVCBAD-BQBZGAKWSA-N- Molecular formula
- C11H20N2O5
- Average molar mass
- 260.29 g/mol
- Monoisotopic mass
- 260.13722174
Names & identifiers
- Preferred name
- N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanine
- IUPAC
- (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
- English name
- Boc-Ala-Ala-OH
- Molecular formula
- C11H20N2O5
- Molecular weight
- 260.29
Names & synonyms
27317-69-7N-((1,1-Dimethylethoxy)carbonyl)-L-alanyl-L-alanineN-[(1,1-Dimethylethoxy)carbonyl]-L-alanyl-L-alanineRefChem:359502BOC-ALA-ALA-OHMFCD00038564(tert-Butoxycarbonyl)-L-alanyl-L-alanineL-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-N-Boc-L-alanyl-L-alanineL-Alanine,N-[(1,1-dimethylethoxy)carbonyl]-L-alanyl-HY-W039756s12086
Show more names
Boc-Ala-AlaBoc-AA-OHBoc-L-Ala-L-Ala-OHBOC-ALA-ALA-OH H2OBOC-L-ALANYL-L-ALANINE H2OBOC-L-ALANYL-L-ALANINE MONOHYDRATEN-tert-Butoxycarbonyl-L-alanyl-L-alanine
N-tert-butyloxycarbonyl-L-alanyl-L-alanineB6187CS-0097837boc-l-alanyl-l-alanineboc-alanyl-alanineNSC 334362; N-tert-ButoxycarbonylalanylalanineTert-Butoxycarbonyl-L-alanyl-L-alanine; N-Boc-L-alanyl-L-alanineBoc-L-Ala-L-alaBoc-(Ala)2-OH
Database identifiers
- CAS
27317-69-7- PubChem CID
- 6992569
- DTXSID
DTXSID40950035- ChEMBL
CHEMBL2371142- Nikkaji
- J1.436.481A
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 132 · 132-133 °C
- Boiling point
- 483.5 · 483.5±30.0 °C(Predicted)
- Density
- 1.163 · 1.163±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.52 · 3.52±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- InChI
- 1S/C11H20N2O5/c1-6(8(14)12-7(2)9(15)16)13-10(17)18-11(3,4)5/h6-7H,1-5H3,(H,12,14)(H,13,17)(H,15,16)/t6-,7-/m0/s1
- InChIKey
- BZNDDHWTEVCBAD-BQBZGAKWSA-N
- SMILES
- C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(O)=O
- UNSPSC Code
- 12352209 · 12352209
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN-Phthalyl-alanine is used in the preparation of endothiopeptide inhibitors of HIV-1 Protease.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
13 records
Compound notes
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