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117088-31-0 | L-Threonine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester
CAS No: 117088-31-0 Catalog No: AG000DPD MDL No:
Product Description
Catalog Number:
AG000DPD
Chemical Name:
L-Threonine, O-(1,1-dimethylethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester
CAS Number:
117088-31-0
Molecular Formula:
C29H26F5NO5
Molecular Weight:
563.5125
IUPAC Name:
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
InChI:
InChI=1S/C29H26F5NO5/c1-14(40-29(2,3)4)25(27(36)39-26-23(33)21(31)20(30)22(32)24(26)34)35-28(37)38-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19,25H,13H2,1-4H3,(H,35,37)/t14-,25+/m1/s1
InChI Key:
BHUUPIXJXWQAMT-PWECECGKSA-N
SMILES:
O=C(N[C@H](C(=O)Oc1c(F)c(F)c(c(c1F)F)F)[C@H](OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
851
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
563.173g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
563.521g/mol
Monoisotopic Mass:
563.173g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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