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

• ChemBase ID: 134773
• Molecular Formular: C10H17NO6
• Molecular Mass: 248.23773484
• Monoisotopic Mass: 248.10894211
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)[13C](=O)O
• Canonical SMILES: OC(=O)CC[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1/i8+1
• InChIKey: AQTUACKQXJNHFQ-DWNZYCRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}(1-^1^3C)pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino](1-^1^3C)pentanedioic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-glutamic acid-1-13C; L-Glutamic acid-1-13C, N-t-Boc derivative; Boc-Glu-OH-1-13C; N-(叔丁氧羰基)-L-谷氨酸-1-13C; L-谷氨酸-1-13C, N-t-Boc 衍生物; Boc-L-谷氨酸-1-13C

Database IDs

• MDL Number: MFCD01075529
• PubChem SID: 162229049
• PubChem CID: 71308904

CALCULATED PROPERTIES

• Acid pKa: 3.58816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4618819
• LogD (pH = 7.4): -5.698487
• Log P: 0.5602354
• Molar Refractivity: 56.1607 cm^3
• Polarizability: 22.317305 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 248.24 by atom % calculation
• Linear Formula: HO2C(CH2)2CH(NH-Boc)13CO2H

DETAILS

Sigma Aldrich - 587680

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.