N-[4-(Aminocarbonyl)-3-fluorophenyl]-2-methylalanine Methyl Ester - CAS 1242137-21-8
Catalog: |
BB074950 |
Product Name: |
N-[4-(Aminocarbonyl)-3-fluorophenyl]-2-methylalanine Methyl Ester |
CAS: |
1242137-21-8 |
Synonyms: |
N-[4-(Aminocarbonyl)-3-fluorophenyl]-2-methylalanine Methyl Ester; Alanine, N-[4-(aminocarbonyl)-3-fluorophenyl]-2-methyl-, methyl ester; methyl 2-(4-carbamoyl-3-fluoroanilino)-2-methylpropanoate; methyl 2-(4-carbamoyl-3-fluorophenylamino)-2-methylpropanoate |
IUPAC Name: | methyl 2-(4-carbamoyl-3-fluoroanilino)-2-methylpropanoate |
Description: | N-[4-(Aminocarbonyl)-3-fluorophenyl]-2-methylalanine Methyl Ester is an intermediate in the synthesis of Enzalutamide (M199800) related compounds. |
Molecular Weight: | 254.26 |
Molecular Formula: | C12H15FN2O3 |
Canonical SMILES: | CC(C)(C(=O)OC)NC1=CC(=C(C=C1)C(=O)N)F |
InChI: | InChI=1S/C12H15FN2O3/c1-12(2,11(17)18-3)15-7-4-5-8(10(14)16)9(13)6-7/h4-6,15H,1-3H3,(H2,14,16) |
InChI Key: | RKZPPQSTEMLROE-UHFFFAOYSA-N |
Solubility: | Chloroform (Slightly), Methanol (Slightly) |
Appearance: | Brown to Dark Brown Solid |
Storage: | 4°C |
References: | Scher, H.I. et al. Lancet, 375, 1437 (2010); Bellmunt, J. et al. Ther. Adv. Med. Oncol., 2, 189 (2010); Ryan, C.J. et al. J. Clin. Oncol., 29, 3651 (2011). |
Complexity: | 333 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 254.10667051 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 254.10667051 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 81.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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