(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(15N)carbamoylbutanoic acid

• ChemBase ID: 134889
• Molecular Formular: C10H18N2O5
• Molecular Mass: 248.2471378
• Monoisotopic Mass: 248.11564147
• SMILES: CC(C)(C)OC(=O)[15NH][C@@H](CCC(=O)[15NH2])C(=O)O
• Canonical SMILES: [15NH2]C(=O)CC[C@@H](C(=O)O)[15NH]C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1/i11+1,12+1
• InChIKey: VVNYDCGZZSTUBC-NDZZZHTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(^1^5N)carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(^1^5N)carbamoylbutanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-glutamine-15N2; L-Glutamine-15N2, N-t-Boc derivative; Boc-Gln-OH-15N2; N-(叔丁氧羰基)-L-谷氨酰胺-15N2; L-谷氨酰胺-15N2, N-t-Boc 衍生物; Boc-L-谷氨酰胺-15N2

Database IDs

• EC Number: 237-296-8
• MDL Number: MFCD00190526
• PubChem SID: 162229165
• PubChem CID: 71308964

CALCULATED PROPERTIES

• Acid pKa: 3.864047
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8870788
• LogD (pH = 7.4): -3.4785044
• Log P: -0.24670725
• Molar Refractivity: 57.9829 cm^3
• Polarizability: 22.953348 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -3.5°, c = 1 in ethanol
• Mass Shift: M+2

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 248.22 by atom % calculation
• Linear Formula: H215NCO(CH2)2CH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 587702

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.