(2S,3S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylpentanoic acid

• ChemBase ID: 158264
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: CC[C@@H]([C@H](N(C(=O)OC(C)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C12H23NO4/c1-7-8(2)9(10(14)15)13(6)11(16)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,14,15)/t8-,9-/m0/s1
• InChIKey: HTBIAUMDQYXOFG-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-methylpentanoic acid
• Synonyms: Boc-N-methyl-L-isoleucine; Boc-N-Me-Ile-OH; Boc-N-甲基-L-异亮氨酸

Database IDs

• CAS Number: 52498-32-5
• MDL Number: MFCD00066105
• Beilstein Number: 4251277
• PubChem SID: 24845364; 162252400
• PubChem CID: 7017970

CALCULATED PROPERTIES

• Acid pKa: 4.245239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1931578
• LogD (pH = 7.4): -0.53304523
• Log P: 2.469126
• Molar Refractivity: 63.8636 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C12H23NO4