N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester
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N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester
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CAS No:
85146-09-4
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Formula:
C23H27NO6
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Chemical Name:
N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester
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Synonyms:
L-Phenylalanine,N-acetyl-β-methyl-,(1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester;L-Phenylalanine,N-acetyl-β-methyl-,7-carboxy-1-(2-methyloxiranyl)-2,4,6-heptatrienyl ester,[2S-[2R*[1S*(erythro),2E,4Z,6E]]]-;L-Phenylalanine,N-acetyl-β-methyl-,(1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyloxiranyl]-2,4,6-heptatrienyl ester,(βS)-;N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester;Toxin I (Alternaria kikuchiana);AK toxin I
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CAS No:
N-Acetyl-β-methyl-L-phenylalanine (1R,2E,4Z,6E)-7-carboxy-1-[(2S)-2-methyl-2-oxiranyl]-2,4,6-heptatrien-1-yl ester Basic Attributes
413.5
413.46
Computed Properties
Molecular Weight:413.5
XLogP3:2.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:11
Exact Mass:413.18383758
Monoisotopic Mass:413.18383758
Topological Polar Surface Area:105
Heavy Atom Count:30
Complexity:707
Undefined Atom Stereocenter Count:4
Undefined Bond Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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