2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid

C19H23F2NO6 — CID 67461443

IUPAC2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid
SMILESCC(=O)N(C(=O)OC(C)(C)C)C(CCCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C19H23F2NO6/c1-11(23)22(18(27)28-19(2,3)4)15(17(25)26)6-5-7-16(24)12-8-9-13(20)14(21)10-12/h8-10,15H,5-7H2,1-4H3,(H,25,26)
InChIKeySSOFCLLOQOOZMV-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.55
Rot. Bonds7

About 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid

2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid (PubChem CID 67461443) has the molecular formula C19H23F2NO6 and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid
PubChem CID67461443
Molecular FormulaC19H23F2NO6
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Name2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid
SMILESCC(=O)N(C(=O)OC(C)(C)C)C(CCCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C19H23F2NO6/c1-11(23)22(18(27)28-19(2,3)4)15(17(25)26)6-5-7-16(24)12-8-9-13(20)14(21)10-12/h8-10,15H,5-7H2,1-4H3,(H,25,26)
InChIKeySSOFCLLOQOOZMV-UHFFFAOYSA-N
XLogP3.55
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid?
The IUPAC name of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid (CID 67461443) is 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid.
What is the SMILES notation for 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid?
The canonical SMILES for 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid is CC(=O)N(C(=O)OC(C)(C)C)C(CCCC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid?
The InChIKey is SSOFCLLOQOOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO6/c1-11(23)22(18(27)28-19(2,3)4)15(17(25)26)6-5-7-16(24)12-8-9-13(20)14(21)10-12/h8-10,15H,5-7H2,1-4H3,(H,25,26).
What are the key properties of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid?
2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid has a molecular weight of 399.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid is sourced from PubChem (CID 67461443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).