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80621-16-5 | (2S)-2-[[(3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
CAS No: 80621-16-5 Catalog No: AG005KEH MDL No:
Product Description
Catalog Number:
AG005KEH
Chemical Name:
(2S)-2-[[(3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-isochroman-7-carbonyl]amino]-3-phenyl-propanoic acid
CAS Number:
80621-16-5
Molecular Formula:
C20H19NO7
Molecular Weight:
385.3674
IUPAC Name:
(2S)-2-[[(3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
InChI:
InChI=1S/C20H19NO7/c1-10-16(22)12-7-8-13(17(23)15(12)20(27)28-10)18(24)21-14(19(25)26)9-11-5-3-2-4-6-11/h2-8,10,14,16,22-23H,9H2,1H3,(H,21,24)(H,25,26)/t10-,14+,16-/m1/s1
InChI Key:
XIUVRFQULCIDMO-FUEDEBDSSA-N
SMILES:
OC(=O)[C@@H](NC(=O)c1ccc2c(c1O)C(=O)O[C@@H]([C@H]2O)C)Cc1ccccc1
Properties
Complexity:
603
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
385.116g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
385.372g/mol
Monoisotopic Mass:
385.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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