(3R)-3-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 157909
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CC(C)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: N[C@@H](C(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)3-6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H/t5-;/m1./s1
• InChIKey: SLNFFBWDHRKWCB-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: β-leucine hydrochloride
• Synonyms: ‘L-β-Homovaline’ hydrochloride; (R)-3-Amino-4-methylpentanoic acid hydrochloride; L-β-Leucine hydrochloride; (R)-3-氨基-4-甲基戊酸 盐酸盐; `L-β-高缬氨酸' 盐酸盐; L-β-亮氨酸 盐酸盐

Database IDs

• CAS Number: 219310-09-5
• MDL Number: MFCD01862852
• Beilstein Number: 6781440
• PubChem SID: 24845542; 162252045
• PubChem CID: 2761557

CALCULATED PROPERTIES

• Acid pKa: 4.389496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8956381
• LogD (pH = 7.4): -1.8694875
• Log P: -1.8698627
• Molar Refractivity: 34.1172 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C6H13NO2 · HCl