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

• ChemBase ID: 135074
• Molecular Formular: C11H23NO5
• Molecular Mass: 251.29008374
• Monoisotopic Mass: 251.15801257
• SMILES: CC(C)C[13C@@H](C(=O)O)[15NH]C(=O)OC(C)(C)C.O
• Canonical SMILES: CC(C[13C@@H](C(=O)O)[15NH]C(=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/i8+1,12+1
• InChIKey: URQQEIOTRWJXBA-QPNXREQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methyl(2-^1^3C)pentanoic acid hydrate
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methyl(2-^1^3C)pentanoic acid hydrate
• Synonyms: N-(tert-Butoxycarbonyl)-L-leucine-2-13C,15N monohydrate; L-Leucine-2-13C,15N, N-t-Boc derivative monohydrate; Boc-Leu-OH-2-13C,15N monohydrate; N-(t叔丁氧羰基)-L-亮氨酸-2-13C,15N 一水合物; L-亮氨酸-2-13C,15N, N-t-Boc 衍生物 一水合物; Boc-L-亮氨酸-2-13C,15N 一水合物

Database IDs

• MDL Number: MFCD01075390
• PubChem SID: 162229349
• PubChem CID: 71309062

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+2

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 251.28 by atom % calculation
• Linear Formula: (CH3)2CHCH213CH(15NH-Boc)CO2H · H2O

DETAILS

Sigma Aldrich - 589233

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.