(2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}(72Zn)zincio)oxy]-4-oxobutanoic acid

• ChemBase ID: 136313
• Molecular Formular: C8H12N2O8Zn
• Molecular Mass: 336.116338
• Monoisotopic Mass: 335.98622335
• SMILES: C([C@@H](C(=O)O)N)C(=O)O[72Zn]OC(=O)C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CC(=O)O[72Zn]OC(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*2-;/m00./s1/i;;1+7
• InChIKey: POEVDIARYKIEGF-NWPUYAGZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}(^7^2Zn)zincio)oxy]-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}(^7^2Zn)zincio)oxy]-4-oxobutanoic acid
• Synonyms: Zinc-70Zn L-aspartate; L-天冬氨酸锌-70Zn

Database IDs

• MDL Number: MFCD16875690
• PubChem SID: 162230583
• PubChem CID: 71309723

CALCULATED PROPERTIES

• Acid pKa: 0.76154774
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.484968
• LogD (pH = 7.4): -8.529695
• Log P: -8.484616
• Molar Refractivity: 51.2102 cm^3
• Polarizability: 25.090034 Å^3
• Polar Surface Area: 179.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 72 atom % 70Zn
• Mol. Weight: mol wt 332.85 by atom % calculation
• Linear Formula: (HOOCCH(NH2)CH2COO)270Zn

DETAILS

Sigma Aldrich - 702609

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.