2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid

C18H21F2NO6 — CID 67458712

IUPAC2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid
SMILESCC(=O)N(C(=O)OC(C)(C)C)C(CCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H21F2NO6/c1-10(22)21(17(26)27-18(2,3)4)14(16(24)25)7-8-15(23)11-5-6-12(19)13(20)9-11/h5-6,9,14H,7-8H2,1-4H3,(H,24,25)
InChIKeyIJYVIWIQWROCJY-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.16
Rot. Bonds6

About 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid

2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid (PubChem CID 67458712) has the molecular formula C18H21F2NO6 and a molecular weight of 385.36 g/mol. Its IUPAC name is 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid
PubChem CID67458712
Molecular FormulaC18H21F2NO6
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid
SMILESCC(=O)N(C(=O)OC(C)(C)C)C(CCC(=O)c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C18H21F2NO6/c1-10(22)21(17(26)27-18(2,3)4)14(16(24)25)7-8-15(23)11-5-6-12(19)13(20)9-11/h5-6,9,14H,7-8H2,1-4H3,(H,24,25)
InChIKeyIJYVIWIQWROCJY-UHFFFAOYSA-N
XLogP3.16
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.16
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]-5-(3,4-difluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid (CID 67458712) is 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid is CC(=O)N(C(=O)OC(C)(C)C)C(CCC(=O)c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid?
The InChIKey is IJYVIWIQWROCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO6/c1-10(22)21(17(26)27-18(2,3)4)14(16(24)25)7-8-15(23)11-5-6-12(19)13(20)9-11/h5-6,9,14H,7-8H2,1-4H3,(H,24,25).
What are the key properties of 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid?
2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid has a molecular weight of 385.36 g/mol, XLogP of 3.16, 6 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]-5-(3,4-difluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 67458712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).