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168135-77-1 | Propanedioic acid, 2-[4-[(2S)-2-carboxy-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]phenoxy]-, 1,3-bis(1,1-dimethylethyl) ester
CAS No: 168135-77-1 Catalog No: AG001XUC MDL No:MFCD00672344
Product Description
Catalog Number:
AG001XUC
Chemical Name:
Propanedioic acid, 2-[4-[(2S)-2-carboxy-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]ethyl]phenoxy]-, 1,3-bis(1,1-dimethylethyl) ester
CAS Number:
168135-77-1
Molecular Formula:
C35H39NO9
Molecular Weight:
617.6855
MDL Number:
MFCD00672344
IUPAC Name:
(2S)-3-[4-[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]oxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
InChI:
InChI=1S/C35H39NO9/c1-34(2,3)44-31(39)29(32(40)45-35(4,5)6)43-22-17-15-21(16-18-22)19-28(30(37)38)36-33(41)42-20-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-18,27-29H,19-20H2,1-6H3,(H,36,41)(H,37,38)/t28-/m0/s1
InChI Key:
MBSLNORFSWIPLG-NDEPHWFRSA-N
SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
989
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
617.262g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
617.695g/mol
Monoisotopic Mass:
617.262g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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