Basic information
- CAS
303-47-9- Standard SMILES
C[C@@H]1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1- InChIKey
RWQKHEORZBHNRI-INHVJJQHSA-N- Molecular formula
- C20H18ClNO6
- Average molar mass
- 403.8 g/mol
- Monoisotopic mass
- 403.082265
Overview
See also: Ochratoxin A (annotation moved to).
Names & identifiers
- Preferred name
- 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
- IUPAC
- 2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
Names & synonyms
NSC 201422UNII-1779SX6LUYSCHEMBL24813913HSDB 4305EINECS 206-143-7CCG-208450BRN 13014865-18-09-00056 (Beilstein Handbook Reference)SR-05000002245SR-05000002245-2(R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1 H-2-benzopyran-7-yl)carbonyl)phenylalanine2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoic acid
Show more names
D-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
Database identifiers
- CAS
303-47-9- PubChem CID
- 9344
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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