3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C23H22ClFN2O6 — CID 20620041

IUPAC3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22ClFN2O6/c1-12(2)21(22(31)26-16(10-20(29)30)19(28)11-25)33-23(32)27-17-6-4-3-5-14(17)15-8-7-13(24)9-18(15)27/h3-9,12,16,21H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyXNEJXTIVYZQMQW-UHFFFAOYSA-N
MW476.89 g/mol
LogP3.96
Rot. Bonds8

About 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 20620041) has the molecular formula C23H22ClFN2O6 and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID20620041
Molecular FormulaC23H22ClFN2O6
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22ClFN2O6/c1-12(2)21(22(31)26-16(10-20(29)30)19(28)11-25)33-23(32)27-17-6-4-3-5-14(17)15-8-7-13(24)9-18(15)27/h3-9,12,16,21H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyXNEJXTIVYZQMQW-UHFFFAOYSA-N
XLogP3.96
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 20620041) is 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)C(OC(=O)n1c2ccccc2c2ccc(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is XNEJXTIVYZQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6/c1-12(2)21(22(31)26-16(10-20(29)30)19(28)11-25)33-23(32)27-17-6-4-3-5-14(17)15-8-7-13(24)9-18(15)27/h3-9,12,16,21H,10-11H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 476.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 20620041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).