α-Amino-4-octylbenzenebutanoic Acid - CAS 596820-19-8
Catalog: |
BB074544 |
Product Name: |
α-Amino-4-octylbenzenebutanoic Acid |
CAS: |
596820-19-8 |
Synonyms: |
2-amino-4-(4-octylphenyl)butanoic acid; alpha-Amino-4-octylbenzenebutanoic Acid; (+/-)-2-Amino-4-(4-octylphenyl)butanoic acid |
IUPAC Name: | 2-amino-4-(4-octylphenyl)butanoic acid |
Molecular Weight: | 291.43 |
Molecular Formula: | C18H29NO2 |
Canonical SMILES: | CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)O)N |
InChI: | InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)13-14-17(19)18(20)21/h9-12,17H,2-8,13-14,19H2,1H3,(H,20,21) |
InChI Key: | WAKNEITWXGCXQL-UHFFFAOYSA-N |
Solubility: | Methanol |
Appearance: | Off White Solid |
References: | Brinkmann, V., et al. Transplantation, 72, 764 (2001), Brinkmann, et al. J. Biol. Chem., 277, 24, 21453 (2002), Mtaloubian, M., et al. Nature, 427, 355 (2004),. |
Complexity: | 272 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 291.219829168 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 291.219829168 |
Rotatable Bond Count: | 11 |
Topological Polar Surface Area: | 63.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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