2-{[(tert-butoxy)carbonyl](13C)methylamino}(1,2-13C2)acetic acid

• ChemBase ID: 135624
• Molecular Formular: C8H15NO4
• Molecular Mass: 193.18037341
• Monoisotopic Mass: 193.10720737
• SMILES: CC(C)(C)OC(=O)[15N]([13CH3])[13CH2][13C](=O)O
• Canonical SMILES: [13CH3][15N](C(=O)OC(C)(C)C)[13CH2][13C](=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)/i4+1,5+1,6+1,9+1
• InChIKey: YRXIMPFOTQVOHG-ZBOSXPOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](^1^3C)methylamino}(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(^1^3C)methylamino](^1^3C₂)acetic acid
• Synonyms: N-Boc-Sarcosine-13C3,15N; N-Boc-肌氨酸-13C3,15N

Database IDs

• MDL Number: MFCD09842698
• PubChem SID: 162229897
• PubChem CID: 71309341

CALCULATED PROPERTIES

• Acid pKa: 4.0329676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9095589
• LogD (pH = 7.4): -2.5715582
• Log P: 0.5682979
• Molar Refractivity: 45.7731 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 193.13 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C5H1515NO4

DETAILS

Sigma Aldrich - 674265

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.