(3R)-3-azaniumyl-4,4-dimethylpentanoate
Basic information
- CAS
367278-49-7- Standard SMILES
CC(C)(C)[C@H]([NH3+])CC(=O)[O-]- InChIKey
MIMSUZKTGRXZNZ-RXMQYKEDSA-N- Molecular formula
- C7H15NO2
- Average molar mass
- 145.2 g/mol
- Monoisotopic mass
- 145.11027872
Overview
See also: (R)-3-Amino-4,4-dimethylpentanoic acid (preferred).
Names & identifiers
- Preferred name
- (3R)-3-azaniumyl-4,4-dimethylpentanoate
- IUPAC
- (3R)-3-azaniumyl-4,4-dimethylpentanoate
- English name
- (R)-3-t-Butyl-beta-alanine
- Molecular formula
- C7H15NO2
- Molecular weight
- 145.2
Names & synonyms
(3R)-3-azaniumyl-4,4-dimethylpentanoate3-amino-4(R)-3-t-Butyl-β-lanine(R)-3-t-Butyl-β-alanine4-diMethylpentanoic acid(R)-3-tert-Butyl-beta-alanine(3R)-3-amino-4,4-dimethylpentanoic acid(R)-3-t-butyl-beta-alanine/(R)-3-aMino-4Pentanoic acid, 3-amino-4,4-dimethyl-, (3R)-(R)-3-Amino-4,4-dimethylpentanoic acid - [A91074](R)-3-t-butyl-beta-alanine/(R)-3-aMino-4,4-diMethylpentanoic acid
Database identifiers
- CAS
367278-49-7- PubChem CID
- 7010079
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Boiling point
- 241.6 · 241.6±23.0 °C(Predicted)
- Density
- 1.016 · 1.016±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 3.81 · 3.81±0.10(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 63 ° · 63.00°(C=0.01g/mL, H2O, 20°C, 589nm)
- InChI
- InChI=1S/C7H15NO2/c1-7(2,3)5(8)4-6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
- InChIKey
- MIMSUZKTGRXZNZ-RXMQYKEDSA-N
- SMILES
- C(O)(=O)C[C@@H](N)C(C)(C)C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- HS Code
- 2922498590 · 2922498590
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
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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Related reactions
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Compound notes
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