2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid

C20H27FN2O4 — CID 118160958

IUPAC2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
SMILESCC(NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O
InChIInChI=1S/C20H27FN2O4/c1-11(22-12(2)20(26)27)14-5-3-13(4-6-14)9-23-10-15-7-8-16(24)18(21)17(15)19(23)25/h7-8,11-14,22,24H,3-6,9-10H2,1-2H3,(H,26,27)
InChIKeyIOXAHWCTJQQGFE-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.74
Rot. Bonds6

About 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid

2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid (PubChem CID 118160958) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
PubChem CID118160958
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid
SMILESCC(NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O
InChIInChI=1S/C20H27FN2O4/c1-11(22-12(2)20(26)27)14-5-3-13(4-6-14)9-23-10-15-7-8-16(24)18(21)17(15)19(23)25/h7-8,11-14,22,24H,3-6,9-10H2,1-2H3,(H,26,27)
InChIKeyIOXAHWCTJQQGFE-UHFFFAOYSA-N
XLogP2.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The IUPAC name of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid (CID 118160958) is 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid.
What is the SMILES notation for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The canonical SMILES for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid is CC(NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O.
What is the InChIKey of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
The InChIKey is IOXAHWCTJQQGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-11(22-12(2)20(26)27)14-5-3-13(4-6-14)9-23-10-15-7-8-16(24)18(21)17(15)19(23)25/h7-8,11-14,22,24H,3-6,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid?
2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid has a molecular weight of 378.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]propanoic acid is sourced from PubChem (CID 118160958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).