3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid

C25H22FNO4S — CID 90279835

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid
SMILESO=C(O)CC(CSc1ccccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4S/c26-22-11-5-6-12-23(22)32-15-16(13-24(28)29)27-25(30)31-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,16,21H,13-15H2,(H,27,30)(H,28,29)
InChIKeyRTUPYIJYJUYJCV-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.30
Rot. Bonds8

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid (PubChem CID 90279835) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid
PubChem CID90279835
Molecular FormulaC25H22FNO4S
Molecular Weight451.52 g/mol
Exact Mass451.13
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid
SMILESO=C(O)CC(CSc1ccccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22FNO4S/c26-22-11-5-6-12-23(22)32-15-16(13-24(28)29)27-25(30)31-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,16,21H,13-15H2,(H,27,30)(H,28,29)
InChIKeyRTUPYIJYJUYJCV-UHFFFAOYSA-N
XLogP5.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)butanoate
CID 7009727
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid (CID 90279835) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid is O=C(O)CC(CSc1ccccc1F)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is RTUPYIJYJUYJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4S/c26-22-11-5-6-12-23(22)32-15-16(13-24(28)29)27-25(30)31-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,16,21H,13-15H2,(H,27,30)(H,28,29).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 451.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 90279835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).