1,3-diethyl 2-acetamido(1,2,3-13C3)propanedioate

• ChemBase ID: 135552
• Molecular Formular: C9H15NO5
• Molecular Mass: 221.19047341
• Monoisotopic Mass: 221.10212199
• SMILES: CCO[13C](=O)[13CH]([13C](=O)OCC)[15NH]C(=O)C
• Canonical SMILES: CCO[13C](=O)[13CH]([13C](=O)OCC)[15NH]C(=O)C
• InChI: InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)/i7+1,8+1,9+1,10+1
• InChIKey: ISOLMABRZPQKOV-HZKSPUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido(1,2,3-^1^3C₃)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido(1,2,3-^1^3C₃)propanedioate
• Synonyms: Diethyl acetamidomalonate-13C3, 15N; 乙酰氨基丙二酸二乙酯-13C3, 15N

Database IDs

• MDL Number: MFCD10566983
• PubChem SID: 162229826
• PubChem CID: 71309309

CALCULATED PROPERTIES

• Acid pKa: 10.526375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13775572
• LogD (pH = 7.4): 0.13743992
• Log P: -0.3289069
• Molar Refractivity: 50.4627 cm^3
• Polarizability: 20.204498 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96.5-98 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 221.14 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C6H1515NO5

DETAILS

Sigma Aldrich - 674966

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.