(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 130905
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
• InChIKey: WFPSMPYVXFVVFA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
• Synonyms: Boc-L-aspartic acid 4-methyl ester; Boc-Asp(OMe)-OH; Boc-L-天冬氨酸-4-甲酯

Database IDs

• CAS Number: 59768-74-0
• MDL Number: MFCD00078971
• Beilstein Number: 4810472
• PubChem SID: 162225183; 24849061
• PubChem CID: 10977771

CALCULATED PROPERTIES

• Acid pKa: 3.7062669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3752841
• LogD (pH = 7.4): -2.8854697
• Log P: 0.41746822
• Molar Refractivity: 56.1748 cm^3
• Polarizability: 22.54816 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: CH3O2CCH2CH[NHCO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 15076

Packaging
5 g in poly bottle