tert-butyl (2S)-2-amino-3-methylpentanoate

• ChemBase ID: 104203
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: CCC(C)[C@H](N)C(=O)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)OC(C)(C)C)N)C
• InChI: InChI=1S/C10H21NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7-8H,6,11H2,1-5H3/t7?,8-/m0/s1
• InChIKey: DRWKBZREIMLHDX-MQWKRIRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-methylpentanoate
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-methylpentanoate
• Synonyms: H-Ile-OtBu • HCl; L-ISOLEUCINE t-BUTYL ESTER

Database IDs

• CAS Number: 69320-89-4
• PubChem SID: 162091425
• PubChem CID: 12408521

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

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155098

Hydrochloride Crystalline