tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate

C35H35NO3 — CID 10720691

IUPACtert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H35NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-13,15-22,31,36H,14,23-24H2,1-3H3/t31-/m0/s1
InChIKeyJDNVCZQTTRJDEA-HKBQPEDESA-N
MW517.67 g/mol
LogP7.31
Rot. Bonds9

About tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate

tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate (PubChem CID 10720691) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
PubChem CID10720691
Molecular FormulaC35H35NO3
Molecular Weight517.67 g/mol
Exact Mass517.26
IUPAC Nametert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H35NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-13,15-22,31,36H,14,23-24H2,1-3H3/t31-/m0/s1
InChIKeyJDNVCZQTTRJDEA-HKBQPEDESA-N
XLogP7.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate (CID 10720691) is tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate is CC(C)(C)OC(=O)[C@H](CCCC(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The InChIKey is JDNVCZQTTRJDEA-HKBQPEDESA-N. The full InChI is InChI=1S/C35H35NO3/c1-34(2,3)39-33(38)31(23-14-24-32(37)25-15-6-4-7-16-25)36-35(26-17-8-5-9-18-26)29-21-12-10-19-27(29)28-20-11-13-22-30(28)35/h4-13,15-22,31,36H,14,23-24H2,1-3H3/t31-/m0/s1.
What are the key properties of tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate has a molecular weight of 517.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate is sourced from PubChem (CID 10720691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).