Basic information
- Standard SMILES
CC(C)(C)C(N)C(=O)O- InChIKey
NPDBDJFLKKQMCM-UHFFFAOYSA-N- Molecular formula
- C6H13NO2
- Average molar mass
- 131.17 g/mol
Overview
Tert-butylglycine is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 2-Amino-3,3-dimethylbutanoic acid
- IUPAC
- 2-amino-3,3-dimethylbutanoic acid
- English name
- DL-tert-Leucine
- Molecular formula
- C6H13NO2
- Molecular weight
- 131.17
Names & synonyms
2-Amino-3,3-dimethylbutanoic acidtert-leucineDTXSID90197039471-50-12-Amino-3,3-dimethylbutyric acid2-AdbaRefChem:463563DTXCID10220353DL-tert-Leucine33105-81-6h-dl-tle-ohtert-butylglycine
Show more names
(S)-TERT-LEUCINEH-TLE-OHL-T-LEUCINEL-TLEH-TBU-GLY-OHD-L-TleDL-Tle-OHT-LEUCINE
3-methylvalinedl-tert-butylglycinet-Butylglycine2-Amino-3,3-dimethyl-butyric acidMFCD00065933PS3VJY8XHIh-tbu-dl-gly-ohPseudoleucine
Database identifiers
- CAS
20859-02-3、33105-81-6、471-50-1- PubChem CID
- 306131
- DTXSID
DTXSID00308412- ChEBI
CHEBI:72770- UNII
- PS3VJY8XHI
- EC Number
- 608-831-6
- Nikkaji
- J325.090C
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 242.49 °C · 242.49°C (rough estimate)
- Density
- 1.0975 · 1.0975 (rough estimate)
- refractive index
- 1.424 · 1.4240 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 2 O: · H2O: 0.1 g/mL, clear, colorless
- pka
- 2.39 · 2.39±0.12(Predicted)
- form
- Solid
- color
- White to off-white
- Water Solubility
- soluble
- BRN
- 1721823 · 1721823
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
- InChIKey
- NPDBDJFLKKQMCM-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(C(C)(C)C)N
- CAS DataBase Reference
- 33105 · 33105-81-6(CAS DataBase Reference)
- FDA UNII
- 3 VJY8XHI · PS3VJY8XHI
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29224995 · 29224995
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): 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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29224995
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers3 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
Additional notes
DefinitionChEBI: Tert-butylglycine is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.
Related reactions
35 records
Linked notes
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