5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid

C24H25FN2O6 — CID 10204604

IUPAC5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H25FN2O6/c1-14(2)15(24(32)26-16(12-23(30)31)19(28)13-25)11-22(29)27-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)27/h3-10,14-16H,11-13H2,1-2H3,(H,26,32)(H,30,31)/t15-,16?/m0/s1
InChIKeySRDSBQBCWWDOTR-VYRBHSGPSA-N
MW456.47 g/mol
LogP3.62
Rot. Bonds9

About 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid

5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid (PubChem CID 10204604) has the molecular formula C24H25FN2O6 and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid
PubChem CID10204604
Molecular FormulaC24H25FN2O6
Molecular Weight456.47 g/mol
Exact Mass456.17
IUPAC Name5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H25FN2O6/c1-14(2)15(24(32)26-16(12-23(30)31)19(28)13-25)11-22(29)27-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)27/h3-10,14-16H,11-13H2,1-2H3,(H,26,32)(H,30,31)/t15-,16?/m0/s1
InChIKeySRDSBQBCWWDOTR-VYRBHSGPSA-N
XLogP3.62
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The IUPAC name of 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid (CID 10204604) is 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The canonical SMILES for 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid is CC(C)[C@H](CC(=O)N1c2ccccc2Oc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid?
The InChIKey is SRDSBQBCWWDOTR-VYRBHSGPSA-N. The full InChI is InChI=1S/C24H25FN2O6/c1-14(2)15(24(32)26-16(12-23(30)31)19(28)13-25)11-22(29)27-17-7-3-5-9-20(17)33-21-10-6-4-8-18(21)27/h3-10,14-16H,11-13H2,1-2H3,(H,26,32)(H,30,31)/t15-,16?/m0/s1.
What are the key properties of 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid?
5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid has a molecular weight of 456.47 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-3-[[(2S)-4-oxo-4-phenoxazin-10-yl-2-propan-2-ylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 10204604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).