(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 138361
• Molecular Formular: C10H19NO4
• Molecular Mass: 218.2555689
• Monoisotopic Mass: 218.12844299
• SMILES: CC(C)[C@@H](C(=O)O)[15NH]C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)[15NH][C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13)/t7-/m0/s1/i11+1
• InChIKey: SZXBQTSZISFIAO-PFGINBISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-valine-15N; L-Valine-15N, N-t-Boc derivative; Boc-Val-OH-15N

Database IDs

• CAS Number: 141509-91-3
• MDL Number: MFCD00084249
• PubChem SID: 162232617; 24872161
• PubChem CID: 16213323

CALCULATED PROPERTIES

• Acid pKa: 4.134047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41959026
• LogD (pH = 7.4): -1.2763473
• Log P: 1.8008813
• Molar Refractivity: 54.3659 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.)
• Optical Rotation: [α]20/D -6.5°, c = 1 in acetic acid
• Mass Shift: M+1

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 218.24 by atom % calculation
• Linear Formula: (CH3)2CHCH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 486019

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.