tert-butyl 2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 131249
• Molecular Formular: C10H22ClNO2
• Molecular Mass: 223.74018
• Monoisotopic Mass: 223.13390663
• SMILES: CCC(C)C(C(=O)OC(C)(C)C)N.Cl
• Canonical SMILES: CCC(C(C(=O)OC(C)(C)C)N)C.Cl
• InChI: InChI=1S/C10H21NO2.ClH/c1-6-7(2)8(11)9(12)13-10(3,4)5;/h7-8H,6,11H2,1-5H3;1H
• InChIKey: IFRYMHOZFAPYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-3-methylpentanoate hydrochloride
• Synonyms: L-Isoleucine t-butyl ester hydrochloride

Database IDs

• CAS Number: 69320-89-4
• MDL Number: MFCD00058015
• PubChem SID: 24895957; 162225527
• PubChem CID: 16219507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.01506218
• LogD (pH = 7.4): 1.6165158
• Log P: 1.9532063
• Molar Refractivity: 52.6686 cm^3
• Polarizability: 21.43788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3