(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methyl(1-13C)pentanoic acid hydrate

• ChemBase ID: 149774
• Molecular Formular: C11H23NO5
• Molecular Mass: 250.29667484
• Monoisotopic Mass: 250.16097768
• SMILES: CC(C)C[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C.O
• Canonical SMILES: CC(C[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C)C.O
• InChI: InChI=1S/C11H21NO4.H2O/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);1H2/t8-;/m0./s1/i9+1
• InChIKey: URQQEIOTRWJXBA-GQSAWZRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methyl(1-^1^3C)pentanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methyl(1-^1^3C)pentanoic acid hydrate
• Synonyms: N-(tert-Butoxycarbonyl)-L-leucine-1-13C monohydrate; L-Leucine-1-13C, N-t-Boc derivative monohydrate; Boc-Leu-OH-1-13C monohydrate

Database IDs

• CAS Number: 201740-80-9
• MDL Number: MFCD01075515
• PubChem SID: 24872151; 162243936
• PubChem CID: 16213315

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: 85-87 °C(lit.)
• Optical Rotation: [α]20/D -25°, c = 2 in acetic acid
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 250.28 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH(NH-Boc)13CO2H · H2O

DETAILS

Sigma Aldrich - 485942

Packaging
1 g in glass bottle
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