(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2H3)methyl(2H5)butanoic acid

• ChemBase ID: 134869
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: [C@@H](C(=O)O)(C(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[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
• InChIKey: SZXBQTSZISFIAO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(^2H₃)methyl(^2H₅)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(^2H₃)methyl(^2H₅)butanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-valine-d8; L-Valine-d8, N-t-Boc derivative; Boc-Val-OH-d8

Database IDs

• MDL Number: MFCD04118289
• PubChem SID: 162229145
• PubChem CID: 71308953

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+8

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 225.15 by atom % calculation
• Linear Formula: (CD3)2CDCD(NH-Boc)CO2H

DETAILS

Sigma Aldrich - 616222

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.