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

• ChemBase ID: 133869
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC[C@@H](C)[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC[C@H]([C@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m1/s1
• InChIKey: QJCNLJWUIOIMMF-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2R,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoic acid
• Synonyms: Boc-D-Ile-OH; Boc-D-isoleucine; Boc-D-Isoleucine; Boc-D-异亮氨酸

Database IDs

• CAS Number: 55721-65-8
• MDL Number: MFCD00069989
• Beilstein Number: 5262192
• PubChem SID: 162228146; 24849107
• PubChem CID: 6992552

CALCULATED PROPERTIES

• Acid pKa: 4.194812
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92185324
• LogD (pH = 7.4): -0.79152995
• Log P: 2.24545
• Molar Refractivity: 58.9669 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

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

Product Information

• Purity: ≥98.0% (TLC); 97%
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 15127

Packaging
1 g in poly tube