(3S)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 131356
• Molecular Formular: C13H15NO6
• Molecular Mass: 281.2613
• Monoisotopic Mass: 281.08993721
• SMILES: COC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1
• InChIKey: MFFFBNAPQRDRQW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• Synonyms: Z-Asp-OMe; N-Cbz-L-aspartic acid α-methyl ester; Z-L-Aspartic acid 1-methyl ester; N-CBZ-L-天冬氨酸 1-甲酯; CBZ-L-天门冬氨酸 α-甲酯

Database IDs

• CAS Number: 4668-42-2
• MDL Number: MFCD00083277
• Beilstein Number: 4813538
• PubChem SID: 24890232; 162225634
• PubChem CID: 7021783

CALCULATED PROPERTIES

• Acid pKa: 3.8942525
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5232538
• LogD (pH = 7.4): -2.12857
• Log P: 1.0879817
• Molar Refractivity: 66.9818 cm^3
• Polarizability: 26.53272 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-37-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: HO2CCH2CH(NHCO2CH2C6H5)CO2CH3

DETAILS

Sigma Aldrich - 95998

Packaging
5 g in poly bottle