L-Alanine 1,1-dimethylethyl ester

HCID 89016CAS 21691-50-9

Substructure search Find similar structures

Basic information

Standard SMILES: C[C@H](N)C(=O)OC(C)(C)C
InChIKey: TZHVYFBSLOMRCU-YFKPBYRVSA-N
Molecular formula: C7H15NO2
Average molar mass: 145.2 g/mol
Monoisotopic mass: 145.11027872

Names & identifiers

Preferred name: L-Alanine 1,1-dimethylethyl ester
IUPAC: tert-butyl (2S)-2-aminopropanoate
English name: tert-butyl L-alaninate
Molecular formula: C7H15NO2
Molecular weight: 145.2

Names & synonyms

tert-Butyl L-alaninate21691-50-9L-alanine 1,1-dimethylethyl esterDTXSID20176074RefChem:1088098DTXCID9098565244-532-3tert-butyl (2S)-2-aminopropanoate(S)-tert-Butyl 2-aminopropanoateL-alanine tert-butyl esterMFCD00270591L-ALANINE t-BUTYL ESTER

Show more names

Alanine tert-butyl ester-tert-Butyl 2-aminopropanoate

EINECS 244-532-3L-Alanine, 1,1-dimethylethyl ester, hydrochlorideL-Ala-OButL-Alanine tert-butylL-Alanine-tert-butyl esterH-Ala-OtBuL-Ala-OtBualanine t-butyl ester

Database identifiers

CAS: 21691-50-9
PubChem CID: 89016
DTXSID: DTXSID20176074
ChEMBL: CHEMBL1221419
EC Number: 244-532-3
Nikkaji: J225.418B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 126

Physicochemical properties

Boiling point: 57 · 57-58 °C(Press: 17 Torr)
Density: 0.957 · 0.957±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 7.82 · 7.82±0.29(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338