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1260602-55-8 | Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-3,4-dimethoxy-, phenylmethyl ester, (αR,βS)-
CAS No: 1260602-55-8 Catalog No: AG000QVH MDL No:
Product Description
Catalog Number:
AG000QVH
Chemical Name:
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-3,4-dimethoxy-, phenylmethyl ester, (αR,βS)-
CAS Number:
1260602-55-8
Molecular Formula:
C23H29NO7
Molecular Weight:
431.4789
IUPAC Name:
benzyl (2R,3S)-3-(3,4-dimethoxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
InChI:
InChI=1S/C23H29NO7/c1-23(2,3)31-22(27)24-19(16-11-12-17(28-4)18(13-16)29-5)20(25)21(26)30-14-15-9-7-6-8-10-15/h6-13,19-20,25H,14H2,1-5H3,(H,24,27)/t19-,20+/m0/s1
InChI Key:
BQGBWWWCZGMWKK-VQTJNVASSA-N
SMILES:
COc1cc(ccc1OC)[C@@H]([C@H](C(=O)OCc1ccccc1)O)NC(=O)OC(C)(C)C
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
431.194g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
431.485g/mol
Monoisotopic Mass:
431.194g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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