tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate

C34H31FN2O5 — CID 156565163

IUPACtert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)cc1F
InChIInChI=1S/C34H31FN2O5/c1-34(2,3)42-32(39)27-18-17-22(19-29(27)35)36-31(38)30(21-11-5-4-6-12-21)37-33(40)41-20-28-25-15-9-7-13-23(25)24-14-8-10-16-26(24)28/h4-19,28,30H,20H2,1-3H3,(H,36,38)(H,37,40)
InChIKeySKVHZWLGNORTQU-UHFFFAOYSA-N
MW566.63 g/mol
LogP7.00
Rot. Bonds7

About tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate

tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate (PubChem CID 156565163) has the molecular formula C34H31FN2O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
PubChem CID156565163
Molecular FormulaC34H31FN2O5
Molecular Weight566.63 g/mol
Exact Mass566.22
IUPAC Nametert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)cc1F
InChIInChI=1S/C34H31FN2O5/c1-34(2,3)42-32(39)27-18-17-22(19-29(27)35)36-31(38)30(21-11-5-4-6-12-21)37-33(40)41-20-28-25-15-9-7-13-23(25)24-14-8-10-16-26(24)28/h4-19,28,30H,20H2,1-3H3,(H,36,38)(H,37,40)
InChIKeySKVHZWLGNORTQU-UHFFFAOYSA-N
XLogP7.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate (CID 156565163) is tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2)cc1F.
What is the InChIKey of tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate?
The InChIKey is SKVHZWLGNORTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O5/c1-34(2,3)42-32(39)27-18-17-22(19-29(27)35)36-31(38)30(21-11-5-4-6-12-21)37-33(40)41-20-28-25-15-9-7-13-23(25)24-14-8-10-16-26(24)28/h4-19,28,30H,20H2,1-3H3,(H,36,38)(H,37,40).
What are the key properties of tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate?
tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate has a molecular weight of 566.63 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-fluorobenzoate is sourced from PubChem (CID 156565163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).