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

C22H31FN2O4 — CID 118186533

IUPAC(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid
SMILESCC(N[C@@H](C(=O)O)C(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-12(2)20(22(28)29)24-13(3)15-6-4-14(5-7-15)10-25-11-16-8-9-17(26)19(23)18(16)21(25)27/h8-9,12-15,20,24,26H,4-7,10-11H2,1-3H3,(H,28,29)/t13?,14?,15?,20-/m1/s1
InChIKeyCQSFMWHIYFGMRE-FMWHZOFXSA-N
MW406.50 g/mol
LogP3.38
Rot. Bonds7

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

(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid (PubChem CID 118186533) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid
PubChem CID118186533
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid
SMILESCC(N[C@@H](C(=O)O)C(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C22H31FN2O4/c1-12(2)20(22(28)29)24-13(3)15-6-4-14(5-7-15)10-25-11-16-8-9-17(26)19(23)18(16)21(25)27/h8-9,12-15,20,24,26H,4-7,10-11H2,1-3H3,(H,28,29)/t13?,14?,15?,20-/m1/s1
InChIKeyCQSFMWHIYFGMRE-FMWHZOFXSA-N
XLogP3.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid (CID 118186533) is (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid is CC(N[C@@H](C(=O)O)C(C)C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid?
The InChIKey is CQSFMWHIYFGMRE-FMWHZOFXSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-12(2)20(22(28)29)24-13(3)15-6-4-14(5-7-15)10-25-11-16-8-9-17(26)19(23)18(16)21(25)27/h8-9,12-15,20,24,26H,4-7,10-11H2,1-3H3,(H,28,29)/t13?,14?,15?,20-/m1/s1.
What are the key properties of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid?
(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid has a molecular weight of 406.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 118186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).