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1313278-17-9 | Benzenepropanoic acid, 4-hydroxy-3-methoxy-β-[(2-phenylacetyl)amino]-, (βS)-
CAS No: 1313278-17-9 Catalog No: AG000VXH MDL No:
Product Description
Catalog Number:
AG000VXH
Chemical Name:
Benzenepropanoic acid, 4-hydroxy-3-methoxy-β-[(2-phenylacetyl)amino]-, (βS)-
CAS Number:
1313278-17-9
Molecular Formula:
C18H19NO5
Molecular Weight:
329.3472
IUPAC Name:
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
InChI:
InChI=1S/C18H19NO5/c1-24-16-10-13(7-8-15(16)20)14(11-18(22)23)19-17(21)9-12-5-3-2-4-6-12/h2-8,10,14,20H,9,11H2,1H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChI Key:
NIXGUKAQTPFEGW-AWEZNQCLSA-N
SMILES:
COc1cc(ccc1O)[C@H](CC(=O)O)NC(=O)Cc1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
329.126g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
329.352g/mol
Monoisotopic Mass:
329.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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