5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid

C23H23FN2O7 — CID 20620067

IUPAC5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H23FN2O7/c1-13(2)21(22(30)25-14(11-20(28)29)17(27)12-24)33-23(31)26-15-7-3-5-9-18(15)32-19-10-6-4-8-16(19)26/h3-10,13-14,21H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyOPRGKSUYTIPDTC-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.59
Rot. Bonds8

About 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid (PubChem CID 20620067) has the molecular formula C23H23FN2O7 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
PubChem CID20620067
Molecular FormulaC23H23FN2O7
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)C(OC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C23H23FN2O7/c1-13(2)21(22(30)25-14(11-20(28)29)17(27)12-24)33-23(31)26-15-7-3-5-9-18(15)32-19-10-6-4-8-16(19)26/h3-10,13-14,21H,11-12H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyOPRGKSUYTIPDTC-UHFFFAOYSA-N
XLogP3.59
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid (CID 20620067) is 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid is CC(C)C(OC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is OPRGKSUYTIPDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O7/c1-13(2)21(22(30)25-14(11-20(28)29)17(27)12-24)33-23(31)26-15-7-3-5-9-18(15)32-19-10-6-4-8-16(19)26/h3-10,13-14,21H,11-12H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 458.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-methyl-2-(phenoxazine-10-carbonyloxy)butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20620067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).