2,2-Dimethyl-β-alanine-N-(tert-butoxycarbonyl) - CAS 180181-02-6
Catalog: |
BB067267 |
Product Name: |
2,2-Dimethyl-β-alanine-N-(tert-butoxycarbonyl) |
CAS: |
180181-02-6 |
Synonyms: |
3-[[(1,1-Dimethylethoxy)carbonyl]amino]-2,2-dimethylpropanoic Acid; 3-((tert-Butoxycarbonyl)amino)-2,2-dimethylpropanoic Acid |
IUPAC Name: | 2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
Description: | 2,2-Dimethyl-β-alanine-N-(tert-butoxycarbonyl) is used as a reactant in the synthesis of cryptophycin anticancer agents. |
Molecular Weight: | 217.26 |
Molecular Formula: | C10H19NO4 |
Canonical SMILES: | CC(C)(C)OC(=O)NCC(C)(C)C(=O)O |
InChI: | InChI=1S/C10H19NO4/c1-9(2,3)15-8(14)11-6-10(4,5)7(12)13/h6H2,1-5H3,(H,11,14)(H,12,13) |
InChI Key: | LSZXQEWVQORQBO-UHFFFAOYSA-N |
References: | Ding, Y., et. al. J. Am. Chem. Soc., 133, 14492 (2011). |
GHS Hazard Statement: | H302 (99.49%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P317, P330, and P501 |
Signal Word: | Warning |
Complexity: | 253 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.13140809 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.13140809 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 75.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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