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

• ChemBase ID: 137666
• Molecular Formular: C14H19NO4
• Molecular Mass: 266.29761484
• Monoisotopic Mass: 266.13476293
• SMILES: CC(C)(C)O[13C](=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)N[13C](=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1/i13+1
• InChIKey: ZYJPUMXJBDHSIF-AWQALXNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)(^1^3C)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[tert-butoxy(^1^3C)carbonyl]amino}-3-phenylpropanoic acid
• Synonyms: N-(tert-Butoxy(carbonyl-13C)-L-phenylalanine; L-Phenylalanine, N-t-Boc derivative-(carbonyl-13C); Boc-13C-Phe-OH

Database IDs

• CAS Number: 84771-22-2
• MDL Number: MFCD00190346
• PubChem SID: 162231928; 24872791
• PubChem CID: 16213588

CALCULATED PROPERTIES

• Acid pKa: 4.0592823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1170568
• LogD (pH = 7.4): -0.5543741
• Log P: 2.5697124
• Molar Refractivity: 69.9893 cm^3
• Polarizability: 27.498814 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C(lit.)
• Optical Rotation: [α]20/D +25°, c = 1 in ethanol
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 266.29 by atom % calculation
• Linear Formula: C6H5CH2CH[NH13CO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 492957

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.