(2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid

• ChemBase ID: 135264
• Molecular Formular: C11H13NO4
• Molecular Mass: 224.2186289
• Monoisotopic Mass: 224.08149279
• SMILES: c1ccc(cc1)COC(=O)C[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: [15NH2][C@H](C(=O)O)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1/i12+1
• InChIKey: VGALFAWDSNRXJK-ZNXOOWLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(benzyloxy)-4-oxobutanoic acid
• Synonyms: L-Aspartic-15N acid β-benzylester derivative; L-天冬氨酸-15N β-苄酯衍生物

Database IDs

• EC Number: 218-541-8
• MDL Number: MFCD00190513
• PubChem SID: 162229539
• PubChem CID: 71309187

CALCULATED PROPERTIES

• Acid pKa: 1.9748724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6114095
• LogD (pH = 7.4): -1.6360878
• Log P: -1.6114191
• Molar Refractivity: 55.9144 cm^3
• Polarizability: 22.374277 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

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 224.21 by atom % calculation
• Linear Formula: C6H5CH2O2CCH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 609102

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.