tert-butyl (2S)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 55680
• Molecular Formular: C10H22ClNO2
• Molecular Mass: 223.74018
• Monoisotopic Mass: 223.13390663
• SMILES: C(=O)(OC(C)(C)C)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)OC(C)(C)C)N)C.Cl
• InChI: InChI=1S/C10H21NO2.ClH/c1-7(2)6-8(11)9(12)13-10(3,4)5;/h7-8H,6,11H2,1-5H3;1H/t8-;/m0./s1
• InChIKey: RFUWRXIYTQGFGA-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-4-methylpentanoate hydrochloride
• Synonyms: tert-Butyl L-leucinate hydrochloride; L-Leucine tert-butyl ester hydrochloride; tert-butyl (2S)-2-amino-4-methylpentanoate hydrochloride; H-Leu-OtBu HCl

Database IDs

• CAS Number: 2748-02-9
• MDL Number: MFCD00038906
• Beilstein Number: 3697141
• PubChem SID: 24896301; 162060443; 24886693
• PubChem CID: 12451443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009986944
• LogD (pH = 7.4): 1.5796559
• Log P: 1.8752526
• Molar Refractivity: 52.7456 cm^3
• Polarizability: 21.43788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.255

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95%; 98%
• Grade: purum
• Linear Formula: (CH3)2CHCH2CH(NH2)COOC(CH3)3 · HCl