2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid

C21H29FN2O4S2 — CID 123188094

IUPAC2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid
SMILESCC(SSCNCC(=O)O)C1CCC(CCN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4S2/c1-13(30-29-12-23-10-18(26)27)15-4-2-14(3-5-15)8-9-24-11-16-6-7-17(25)20(22)19(16)21(24)28/h6-7,13-15,23,25H,2-5,8-12H2,1H3,(H,26,27)
InChIKeyWXWZXAGVPSUNAB-UHFFFAOYSA-N
MW456.61 g/mol
LogP4.09
Rot. Bonds10

About 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid

2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid (PubChem CID 123188094) has the molecular formula C21H29FN2O4S2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid
PubChem CID123188094
Molecular FormulaC21H29FN2O4S2
Molecular Weight456.61 g/mol
Exact Mass456.16
IUPAC Name2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid
SMILESCC(SSCNCC(=O)O)C1CCC(CCN2Cc3ccc(O)c(F)c3C2=O)CC1
InChIInChI=1S/C21H29FN2O4S2/c1-13(30-29-12-23-10-18(26)27)15-4-2-14(3-5-15)8-9-24-11-16-6-7-17(25)20(22)19(16)21(24)28/h6-7,13-15,23,25H,2-5,8-12H2,1H3,(H,26,27)
InChIKeyWXWZXAGVPSUNAB-UHFFFAOYSA-N
XLogP4.09
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid (CID 123188094) is 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid is CC(SSCNCC(=O)O)C1CCC(CCN2Cc3ccc(O)c(F)c3C2=O)CC1.
What is the InChIKey of 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid?
The InChIKey is WXWZXAGVPSUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S2/c1-13(30-29-12-23-10-18(26)27)15-4-2-14(3-5-15)8-9-24-11-16-6-7-17(25)20(22)19(16)21(24)28/h6-7,13-15,23,25H,2-5,8-12H2,1H3,(H,26,27).
What are the key properties of 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid?
2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid has a molecular weight of 456.61 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[2-(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]cyclohexyl]ethyldisulfanyl]methylamino]acetic acid is sourced from PubChem (CID 123188094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).