Basic information
- CAS
303-47-9- Standard SMILES
CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1- InChIKey
RWQKHEORZBHNRI-UHFFFAOYSA-N- Molecular formula
- C20H18ClNO6
- Average molar mass
- 403.8 g/mol
- Monoisotopic mass
- 403.08226498
Overview
RWQKHEORZBHNRI-UHFFFAOYSA-N has been reported in Aspergillus and Aspergillus ochraceus with data available.
Names & identifiers
- Preferred name
- N-(5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)phenylalanine
- IUPAC
- 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
Names & synonyms
DTXSID30859321N-(5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)phenylalanineRefChem:1091354DTXCID30209084Alanine, (-)-1448049-50-0((R)-5-chloro-8-hydroxy-3-(methyl-d3)-1-oxoisochromane-7-carbonyl-3-d)-L-phenylalanine(R)N-(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)phenylalanineC20H18ClNO6WLN: T66 BVOT & J D1 GG IVMYVQ1R & JQOchratoxin A from Aspergillus ochraceusL-Phenylalanine,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, (R)-
Show more names
orb320335SCHEMBL5110182SCHEMBL29619834RWQKHEORZBHNRI-UHFFFAOYSA-NPHA15221NSC-2219912-[(5-Chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carbonyl)amino]-3-phenylpropionic acidN-[(3R)-(5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-L-phenylalanine
Database identifiers
- CAS
303-47-9- PubChem CID
- 4580
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 608
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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