5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid

C21H22FN3O5 — CID 87591213

IUPAC5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2ccc3ccccc3n2)=NO1
InChIInChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-16(9-19(27)28)18(26)11-22)10-17(25-30-21)15-8-7-13-5-3-4-6-14(13)23-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t16?,21-/m1/s1
InChIKeyZKKAWZLHIPGILS-CAWMZFRYSA-N
MW415.42 g/mol
LogP2.25
Rot. Bonds8

About 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid

5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid (PubChem CID 87591213) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
PubChem CID87591213
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2ccc3ccccc3n2)=NO1
InChIInChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-16(9-19(27)28)18(26)11-22)10-17(25-30-21)15-8-7-13-5-3-4-6-14(13)23-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t16?,21-/m1/s1
InChIKeyZKKAWZLHIPGILS-CAWMZFRYSA-N
XLogP2.25
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid (CID 87591213) is 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid is CC(C)[C@@]1(C(=O)NC(CC(=O)O)C(=O)CF)CC(c2ccc3ccccc3n2)=NO1.
What is the InChIKey of 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is ZKKAWZLHIPGILS-CAWMZFRYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-12(2)21(20(29)24-16(9-19(27)28)18(26)11-22)10-17(25-30-21)15-8-7-13-5-3-4-6-14(13)23-15/h3-8,12,16H,9-11H2,1-2H3,(H,24,29)(H,27,28)/t16?,21-/m1/s1.
What are the key properties of 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid?
5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 415.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-oxo-3-[[(5R)-5-propan-2-yl-3-quinolin-2-yl-4H-1,2-oxazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 87591213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).