3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C23H22ClFN2O6S — CID 20620047

IUPAC3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)N1c2ccccc2Sc2cc(Cl)ccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22ClFN2O6S/c1-12(2)21(22(31)26-14(10-20(29)30)17(28)11-25)33-23(32)27-15-5-3-4-6-18(15)34-19-9-13(24)7-8-16(19)27/h3-9,12,14,21H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyVTNAEOSVHFREAU-UHFFFAOYSA-N
MW508.96 g/mol
LogP4.60
Rot. Bonds8

About 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 20620047) has the molecular formula C23H22ClFN2O6S and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID20620047
Molecular FormulaC23H22ClFN2O6S
Molecular Weight508.96 g/mol
Exact Mass508.09
IUPAC Name3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)N1c2ccccc2Sc2cc(Cl)ccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H22ClFN2O6S/c1-12(2)21(22(31)26-14(10-20(29)30)17(28)11-25)33-23(32)27-15-5-3-4-6-18(15)34-19-9-13(24)7-8-16(19)27/h3-9,12,14,21H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyVTNAEOSVHFREAU-UHFFFAOYSA-N
XLogP4.60
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Related Compounds

3-[[(2S)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyloxy)-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58665782
3-[[2-(2-chlorocarbazole-9-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 20620041
3-[[(E)-1-(2-chlorophenothiazine-10-carbonyl)oxyhex-2-en-2-yl]amino]-5-fluoro-4-oxopentanoic acid
CID 142088442
5-fluoro-3-[2-(10-methylphenazine-5-carbonyl)oxypropanoylamino]-4-oxopentanoic acid
CID 23535529
3-[[(2S)-1-(2-chlorophenothiazine-10-carbonyl)piperidine-2-carbonyl]amino]-5-fluoro-4-oxopentanoic acid
CID 59769188
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 88920717
3-[[(2R)-4-(3,6-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 135556521
3-[[(2S)-4-(2-chlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10116368
3-[[(2S)-4-benzo[b][1]benzazepin-11-yl-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 10226854
(3S)-3-[[(2S)-2-[(2,3-dichloro-9H-carbazol-1-yl)carbamoyloxy]-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 91077146
5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
CID 10298882
[1-[[1-(diethylamino)-5-fluoro-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
CID 20620022

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 20620047) is 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)C(OC(=O)N1c2ccccc2Sc2cc(Cl)ccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is VTNAEOSVHFREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6S/c1-12(2)21(22(31)26-14(10-20(29)30)17(28)11-25)33-23(32)27-15-5-3-4-6-18(15)34-19-9-13(24)7-8-16(19)27/h3-9,12,14,21H,10-11H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 508.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenothiazine-10-carbonyl)oxy-3-methylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 20620047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).