3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid

C26H26FNO4S — CID 70334451

IUPAC3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid
SMILESCCC(CC)(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O
InChIInChI=1S/C26H26FNO4S/c1-3-26(4-2,19-8-6-5-7-9-19)24(25(29)30)28-33(31,32)21-11-13-23-18(16-21)14-17-15-20(27)10-12-22(17)23/h5-13,15-16,24,28H,3-4,14H2,1-2H3,(H,29,30)
InChIKeyQJTMXBKNXJCTDL-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.89
Rot. Bonds8

About 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid

3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid (PubChem CID 70334451) has the molecular formula C26H26FNO4S and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid.

Molecular Properties

Compound Name3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid
PubChem CID70334451
Molecular FormulaC26H26FNO4S
Molecular Weight467.56 g/mol
Exact Mass467.16
IUPAC Name3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid
SMILESCCC(CC)(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O
InChIInChI=1S/C26H26FNO4S/c1-3-26(4-2,19-8-6-5-7-9-19)24(25(29)30)28-33(31,32)21-11-13-23-18(16-21)14-17-15-20(27)10-12-22(17)23/h5-13,15-16,24,28H,3-4,14H2,1-2H3,(H,29,30)
InChIKeyQJTMXBKNXJCTDL-UHFFFAOYSA-N
XLogP4.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid?
The IUPAC name of 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid (CID 70334451) is 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid.
What is the SMILES notation for 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid?
The canonical SMILES for 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid is CCC(CC)(c1ccccc1)C(NS(=O)(=O)c1ccc2c(c1)Cc1cc(F)ccc1-2)C(=O)O.
What is the InChIKey of 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid?
The InChIKey is QJTMXBKNXJCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4S/c1-3-26(4-2,19-8-6-5-7-9-19)24(25(29)30)28-33(31,32)21-11-13-23-18(16-21)14-17-15-20(27)10-12-22(17)23/h5-13,15-16,24,28H,3-4,14H2,1-2H3,(H,29,30).
What are the key properties of 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid?
3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid has a molecular weight of 467.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(7-fluoro-9H-fluoren-2-yl)sulfonylamino]-3-phenylpentanoic acid is sourced from PubChem (CID 70334451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).