(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxy(1,2,3,4,5-13C5)pentanoic acid

• ChemBase ID: 134802
• Molecular Formular: C16H21NO6
• Molecular Mass: 329.29772309
• Monoisotopic Mass: 329.15069648
• SMILES: CC(C)(C)OC(=O)[15NH][13C@@H]([13CH2][13CH2][13C](=O)Oc1ccccc1)[13C](=O)O
• Canonical SMILES: O=[13C](Oc1ccccc1)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1/i9+1,10+1,12+1,13+1,14+1,17+1
• InChIKey: FWMXCVVHFCFTTA-XWRQDYOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxy(1,2,3,4,5-^1^3C₅)pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-oxo-5-phenoxy(1,2,3,4,5-^1^3C₅)pentanoic acid
• Synonyms: L-Glutamic acid 13C5,15N, N-Cbz, α-O-Benzyl ester; Boc-Glu-OBzl-13C5,15N

Database IDs

• PubChem SID: 162229078
• PubChem CID: 71308919

CALCULATED PROPERTIES

• Acid pKa: 3.6345267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50204843
• LogD (pH = 7.4): -0.96658933
• Log P: 2.3640878
• Molar Refractivity: 80.7074 cm^3
• Polarizability: 31.990978 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 329.23 by atom % calculation
• Linear Formula: HO213C13CH213CH213CH(15NH-Boc)13CO2(Bzl)

DETAILS

Sigma Aldrich - 588407

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.