tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate

C84H85F3N6O13 — CID 91573527

IUPACtert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)C(F)(F)F.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H30N2O6.C29H32N2O4.C26H23F3N2O3/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-19(30-28(33)35-29(2,3)4)17-20-13-15-21(16-14-20)31-27(32)34-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26;1-16(30-24(32)26(27,28)29)14-17-10-12-18(13-11-17)31-25(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33);5-16,19,26H,17-18H2,1-4H3,(H,30,33)(H,31,32);2-13,16,23H,14-15H2,1H3,(H,30,32)(H,31,33)/t25-;19-;16-/m011/s1
InChIKeyLTDPSJPWCYAKNF-DALNCBCNSA-N
MW1443.63 g/mol
LogP17.73
Rot. Bonds19

About tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate

tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate (PubChem CID 91573527) has the molecular formula C84H85F3N6O13 and a molecular weight of 1443.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate
PubChem CID91573527
Molecular FormulaC84H85F3N6O13
Molecular Weight1443.63 g/mol
Exact Mass1442.61
IUPAC Nametert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)C(F)(F)F.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H30N2O6.C29H32N2O4.C26H23F3N2O3/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-19(30-28(33)35-29(2,3)4)17-20-13-15-21(16-14-20)31-27(32)34-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26;1-16(30-24(32)26(27,28)29)14-17-10-12-18(13-11-17)31-25(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33);5-16,19,26H,17-18H2,1-4H3,(H,30,33)(H,31,32);2-13,16,23H,14-15H2,1H3,(H,30,32)(H,31,33)/t25-;19-;16-/m011/s1
InChIKeyLTDPSJPWCYAKNF-DALNCBCNSA-N
XLogP17.73
TPSA258.05 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.63
LogP ≤ 517.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate (CID 91573527) is tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)C(F)(F)F.C[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate?
The InChIKey is LTDPSJPWCYAKNF-DALNCBCNSA-N. The full InChI is InChI=1S/C29H30N2O6.C29H32N2O4.C26H23F3N2O3/c1-29(2,3)37-28(35)31-25(26(32)33)16-18-12-14-19(15-13-18)30-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24;1-19(30-28(33)35-29(2,3)4)17-20-13-15-21(16-14-20)31-27(32)34-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26;1-16(30-24(32)26(27,28)29)14-17-10-12-18(13-11-17)31-25(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h4-15,24-25H,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,33);5-16,19,26H,17-18H2,1-4H3,(H,30,33)(H,31,32);2-13,16,23H,14-15H2,1H3,(H,30,32)(H,31,33)/t25-;19-;16-/m011/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate?
tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate has a molecular weight of 1443.63 g/mol, XLogP of 17.73, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propan-2-yl]carbamate;(2S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;9H-fluoren-9-ylmethyl N-[4-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]carbamate is sourced from PubChem (CID 91573527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).