Basic information
- CAS
55674-67-4- Standard SMILES
C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O- InChIKey
LLHOYOCAAURYRL-NTSWFWBYSA-N- Molecular formula
- C9H17NO5
- Average molar mass
- 219.23 g/mol
- Monoisotopic mass
- 219.11067264
Names & identifiers
- Preferred name
- (2R,3S)-2-(((tert-butoxy)carbonyl)amino)-3-hydroxybutanoic acid
- IUPAC
- (2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
- English name
- BOC-D-THR-OH
- Molecular formula
- C9H17NO5
- Molecular weight
- 219.24
Names & synonyms
(2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid86748-77-8(2R,3S)-2-(((tert-butoxy)carbonyl)amino)-3-hydroxybutanoic acidRefChem:397536834-870-5Boc-D-Thr-OH55674-67-4Boc-D-ThreonineN-(tert-Butoxycarbonyl)-D-threonineN-Boc-D-threonineMFCD00037807(2R,3S)-2-((tert-Butoxycarbonyl)amino)-3-hydroxybutanoic acid
Show more names
BOC-D-THRN-Boc-L-threonineBOC-D-THR-OH USP/EP/BPN-ALPHA-T-BOC-D-THREONINEBOC-D-THREONINE extrapureBoc-D-threonine≥ 98% (HPLC)BOC-D-Threonine(BOC-D-Thr-OH)(Tert-Butoxy)Carbonyl D-Thr-OH
D-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-(tert-Butoxycarbonyl)-D-threonineCS-W009516(2R,3s)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acidF10935Rel-(tert-butoxycarbonyl)-D-threonineN-ALPHA-TERT-BUTOXYN-ALPHA-TERT-BUTOXYCARBONYL-D-THREONINE
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 95.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Melting point
- 81 °C · 81 °C
- refractive index
- 9 ° · 9 ° (C=1, AcOH)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Solid
- color
- White to Almost white
- Water Solubility
- Slightly soluble in water.
- Major Application
- peptide synthesis
- InChI
- 1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5-,6+/m0/s1
- InChIKey
- LLHOYOCAAURYRL-NTSWFWBYSA-N
- SMILES
- N([C@H]([C@@H](O)C)C(=O)O)C(=O)OC(C)(C)C
- CAS DataBase Reference
- 55674 · 55674-67-4(CAS DataBase Reference)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 1
- hs_code
- 29225090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesIt is known to inhibit growth and cell wall synthesis of Mycobacterium smegmatis. Also used as a synthetic intermediate for the production of chiral antibiotics.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
1 records
Compound notes
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