5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C16H19ClFNO5 — CID 138487580

IUPAC5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(23)19-12(14(21)22)6-7-13(20)10-8-9(17)4-5-11(10)18/h4-5,8,12H,6-7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJAZUXILCQGMMEC-UHFFFAOYSA-N
MW359.78 g/mol
LogP3.42
Rot. Bonds6

About 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 138487580) has the molecular formula C16H19ClFNO5 and a molecular weight of 359.78 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID138487580
Molecular FormulaC16H19ClFNO5
Molecular Weight359.78 g/mol
Exact Mass359.09
IUPAC Name5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(23)19-12(14(21)22)6-7-13(20)10-8-9(17)4-5-11(10)18/h4-5,8,12H,6-7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJAZUXILCQGMMEC-UHFFFAOYSA-N
XLogP3.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 138487580) is 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)c1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is JAZUXILCQGMMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(23)19-12(14(21)22)6-7-13(20)10-8-9(17)4-5-11(10)18/h4-5,8,12H,6-7H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 359.78 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 138487580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).