Methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
Basic information
- CAS
57224-63-2- Standard SMILES
COC(=O)C(NC(=O)OCc1ccccc1)C(C)O- InChIKey
OPZWAOJFQFYYIX-KOLCDFICSA-N- Molecular formula
- C13H17NO5
- Average molar mass
- 267.28 g/mol
- Monoisotopic mass
- 267.11067264
Names & identifiers
- Preferred name
- Methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
- IUPAC
- methyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
- English name
- N-Carbobenzyloxy-L-threonine methyl ester
- Molecular formula
- C13H17NO5
- Molecular weight
- 267.28
Names & synonyms
methyl 2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate2766873-00-9Z-L-Threonine methyl esterNSC287509methyl 3-hydroxy-2-(phenylmethoxycarbonylamino)butanoatemethyl 2-(benzyloxycarbonylamino)-3-hydroxy-butanoateSCHEMBL15878934DTXSID20972679CCG-253641NSC-287509LS-14224DB-053021
Show more names
Z-THR-OMECbz-L-Thr-OMeZ-L-Thr-OMeZ-Thr-OMe 98%CBz-Threo-OmeZ-THREONINE-OMEZ-Thr-OMeLinaclotide Impurity 22CBZ-L-THREONINE METHYL ESTER
EN300-717849Methyl N-[(benzyloxy)(hydroxy)methylidene]threoninate
Database identifiers
- CAS
57224-63-2- PubChem CID
- 324008
- DTXSID
DTXSID20972679- Nikkaji
- J3.172.187C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 92 · 92-94 °C(lit.)
- alpha
- -18 · -18 º (c=1, MeOH)
- Boiling point
- 410.46 °C · 410.46°C (rough estimate)
- Density
- 1.21 · 1.2100 (rough estimate)
- refractive index
- 1.4365 · 1.4365
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- form
- Powder
- pka
- 10.79 · 10.79±0.46(Predicted)
- color
- White
- optical activity
- 25 · [α]25/D 18°, c = 1 in methanol
- Water Solubility
- miscible
- BRN
- 2220800 · 2220800
- Major Application
- peptide synthesis
- InChI
- 1S/C13H17NO5/c1-9(15)11(12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9,11,15H,8H2,1-2H3,(H,14,17)/t9-,11+/m1/s1
- InChIKey
- OPZWAOJFQFYYIX-KOLCDFICSA-N
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
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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