3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 39369
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C(CC(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(C(CC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: LUXMZCJCTUATDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: Boc-DL-beta-leucine; 3-TERT-BUTOXYCARBONYLAMINO-4-METHYL-PENTANOIC ACID

Database IDs

• CAS Number: 248924-39-2
• MDL Number: MFCD02258127
• PubChem SID: 161002676
• PubChem CID: 4413769

CALCULATED PROPERTIES

• Acid pKa: 4.6527987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98167557
• LogD (pH = 7.4): -0.79591185
• Log P: 1.8857048
• Molar Refractivity: 58.9902 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%