(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid



Compound number:
MolPort-001-739-782
CAS number: 303-47-9
IUPAC:
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
IUPAC traditional:
ochratoxin A
SMILES:
C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(O)=O)c(O)c2C(=O)O1 |r|
InChI key:
RWQKHEORZBHNRI-BMIGLBTASA-N
Molecular formula:
C20H18ClNO6
Molecular weight: 403.82
Solubility: not available

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Catalog: Building blocks Ships out: 5 business days Purity: n/a
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More Information

Compound Identifiers
Compound number: MolPort-001-739-782
CAS number: 303-47-9

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000003861782
MFCD00078079
2-[((3R)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-yl)carbonylamino](2S)-3 -phenylpropanoic acid
(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
L-Phenylalanine,N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-
N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalanine
N-[(3R)-(5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl]-L-phenylalanine
OCHRATOXIN A
Ochratoxin A, Aspergillus ochraceus
(R)-N- [(5-Chloro-3,4-dihydro- 8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)-carbonyl]-L- phenylalanine

InChI
InChI: 1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChI key: RWQKHEORZBHNRI-BMIGLBTASA-N

Calculated Properties
Molecular formula: C20H18ClNO6
Molecular weight: 403.82

Other

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2020 MolPort, v4.05, release date 28-11-2020 20:00 (+0200). All rights reserved.
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