(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 92268
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: N(C(=O)OC(C)(C)C)[C@H](CC(C)C)C(=O)O
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: MDXGYYOJGPFFJL-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: L-Leucine, N-BOC protected; Boc-D-leucine; Boc-D-Leu-OH.H2O; N-(tert-Butoxcarbonyl)-D-leucine; N-Boc-D-leucine hydrate; Boc-D-Leu-OH; N-Boc-D-亮氨酸水合物; Boc-D-亮氨酸

Database IDs

• CAS Number: 16937-99-8; 13139-15-6
• MDL Number: MFCD00065583; MFCD00038294; MFCD00066067
• Beilstein Number: 3657826; 2331060
• PubChem SID: 24849111; 162078966
• PubChem CID: 637604

CALCULATED PROPERTIES

• Acid pKa: 4.1984906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• Molar Refractivity: 59.0439 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: 80-84°C
• Optical Rotation: +25 (c=2 in acetic acid)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 98+%
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 15129

Packaging
5 g in poly bottle