(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl(1-13C)butanoic acid

• ChemBase ID: 134868
• Molecular Formular: C10H19NO4
• Molecular Mass: 218.25481484
• Monoisotopic Mass: 218.13476293
• SMILES: CC(C)[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]([13C](=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/i8+1
• InChIKey: SZXBQTSZISFIAO-BAZIHRRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methyl(1-^1^3C)butanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-valine-1-13C; L-Valine-1-13C, N-t-Boc derivative; Boc-Val-OH-1-13C

Database IDs

• MDL Number: MFCD00084101
• PubChem SID: 162229144
• PubChem CID: 71308952

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 218.25 by atom % calculation
• Linear Formula: (CH3)2CHCH(NH-Boc)13CO2H

DETAILS

Sigma Aldrich - 604976

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.