(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
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![(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/4f1e661740834d7c95c8f28e0fa7f60f.png "(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid")
(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
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CAS No:
82598-16-1
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Formula:
C20H18ClNO7
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Chemical Name:
(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
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Synonyms:
(4S)-4-Hydroxyochratoxin A;4(S)-4-Hydroxyochratoxin A;4(S)-4-Hydroxyochratoxin-A;82598-16-1;L-Phenylalanine, N-((5-chloro-3,4-dihydro-4,8-dihydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (3R-trans)-
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CAS No:
(2S)-2-[[(3R,4S)-5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid Basic Attributes
419.8 g/mol
419.0771796 g/mol
Computed Properties
Molecular Weight:419.8
XLogP3:3.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:419.0771796
Monoisotopic Mass:419.0771796
Topological Polar Surface Area:133
Heavy Atom Count:29
Complexity:638
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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