[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate

C29H29NO7S — CID 3111047

IUPAC[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate
SMILESCCCCC(=O)OC(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC
InChIInChI=1S/C29H29NO7S/c1-3-5-15-25(31)37-28(19-11-7-6-8-12-19)26(29(33)36-4-2)30-38(34,35)20-16-17-22-21-13-9-10-14-23(21)27(32)24(22)18-20/h6-14,16-18,26,28,30H,3-5,15H2,1-2H3
InChIKeyJTEGXJBLZMCLNR-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.58
Rot. Bonds11

About [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate

[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate (PubChem CID 3111047) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate.

Molecular Properties

Compound Name[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate
PubChem CID3111047
Molecular FormulaC29H29NO7S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Name[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate
SMILESCCCCC(=O)OC(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC
InChIInChI=1S/C29H29NO7S/c1-3-5-15-25(31)37-28(19-11-7-6-8-12-19)26(29(33)36-4-2)30-38(34,35)20-16-17-22-21-13-9-10-14-23(21)27(32)24(22)18-20/h6-14,16-18,26,28,30H,3-5,15H2,1-2H3
InChIKeyJTEGXJBLZMCLNR-UHFFFAOYSA-N
XLogP4.58
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate with MolForge

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Related Compounds

tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
CID 44660523
[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
CID 4275403
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
2-[[7-(1-carboxypropylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]butanoic acid
CID 3110544
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
ethyl 2-[4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]phenyl]acetate
CID 5011589
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate?
The IUPAC name of [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate (CID 3111047) is [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate.
What is the SMILES notation for [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate?
The canonical SMILES for [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate is CCCCC(=O)OC(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C(=O)OCC.
What is the InChIKey of [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate?
The InChIKey is JTEGXJBLZMCLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-3-5-15-25(31)37-28(19-11-7-6-8-12-19)26(29(33)36-4-2)30-38(34,35)20-16-17-22-21-13-9-10-14-23(21)27(32)24(22)18-20/h6-14,16-18,26,28,30H,3-5,15H2,1-2H3.
What are the key properties of [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate?
[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate has a molecular weight of 535.62 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate is sourced from PubChem (CID 3111047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).