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

• ChemBase ID: 152013
• 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-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoic acid
• Synonyms: Boc-L-alloisoleucine; Boc-allo-Ile-OH; Boc-L-别异亮氨酸

Database IDs

• CAS Number: 35264-07-4
• MDL Number: MFCD00151905
• Beilstein Number: 2212874
• PubChem SID: 24849515; 162246159
• PubChem CID: 6992549

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

Physical Property

• Melting Point: 60-64 °C

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 15532

Packaging
500 mg in poly bottle