tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate

C31H36NO6P — CID 10554666

IUPACtert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCOP(=O)(CC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C31H36NO6P/c1-30(2,3)38-29(34)28(20-19-23(33)21-39(35,36-4)37-5)32-31(22-13-7-6-8-14-22)26-17-11-9-15-24(26)25-16-10-12-18-27(25)31/h6-18,28,32H,19-21H2,1-5H3/t28-/m0/s1
InChIKeyNHDXYWCCZSRNIT-NDEPHWFRSA-N
MW549.60 g/mol
LogP6.09
Rot. Bonds11

About tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate

tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate (PubChem CID 10554666) has the molecular formula C31H36NO6P and a molecular weight of 549.60 g/mol. Its IUPAC name is tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
PubChem CID10554666
Molecular FormulaC31H36NO6P
Molecular Weight549.60 g/mol
Exact Mass549.23
IUPAC Nametert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCOP(=O)(CC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C31H36NO6P/c1-30(2,3)38-29(34)28(20-19-23(33)21-39(35,36-4)37-5)32-31(22-13-7-6-8-14-22)26-17-11-9-15-24(26)25-16-10-12-18-27(25)31/h6-18,28,32H,19-21H2,1-5H3/t28-/m0/s1
InChIKeyNHDXYWCCZSRNIT-NDEPHWFRSA-N
XLogP6.09
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The IUPAC name of tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate (CID 10554666) is tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate is COP(=O)(CC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The InChIKey is NHDXYWCCZSRNIT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36NO6P/c1-30(2,3)38-29(34)28(20-19-23(33)21-39(35,36-4)37-5)32-31(22-13-7-6-8-14-22)26-17-11-9-15-24(26)25-16-10-12-18-27(25)31/h6-18,28,32H,19-21H2,1-5H3/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate has a molecular weight of 549.60 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-dimethoxyphosphoryl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate is sourced from PubChem (CID 10554666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).