5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid

C25H27FN2O6 — CID 10298882

IUPAC5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2C(O)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C25H27FN2O6/c1-14(2)17(25(34)27-18(12-23(31)32)21(29)13-26)11-22(30)28-19-9-5-3-7-15(19)24(33)16-8-4-6-10-20(16)28/h3-10,14,17-18,24,33H,11-13H2,1-2H3,(H,27,34)(H,31,32)/t17-,18?/m0/s1
InChIKeyOCCQQPKSPBUDHS-ZENAZSQFSA-N
MW470.50 g/mol
LogP2.91
Rot. Bonds9

About 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 10298882) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID10298882
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2C(O)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C25H27FN2O6/c1-14(2)17(25(34)27-18(12-23(31)32)21(29)13-26)11-22(30)28-19-9-5-3-7-15(19)24(33)16-8-4-6-10-20(16)28/h3-10,14,17-18,24,33H,11-13H2,1-2H3,(H,27,34)(H,31,32)/t17-,18?/m0/s1
InChIKeyOCCQQPKSPBUDHS-ZENAZSQFSA-N
XLogP2.91
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid (CID 10298882) is 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid is CC(C)[C@H](CC(=O)N1c2ccccc2C(O)c2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is OCCQQPKSPBUDHS-ZENAZSQFSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-14(2)17(25(34)27-18(12-23(31)32)21(29)13-26)11-22(30)28-19-9-5-3-7-15(19)24(33)16-8-4-6-10-20(16)28/h3-10,14,17-18,24,33H,11-13H2,1-2H3,(H,27,34)(H,31,32)/t17-,18?/m0/s1.
What are the key properties of 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 470.50 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[(2S)-4-(9-hydroxy-9H-acridin-10-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10298882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).