(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane

C28H43FO4S4 — CID 159550564

IUPAC(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
SMILESO=C(C[C@@H](CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.S.S.S.S
InChIInChI=1S/C28H35FO4.4H2S/c29-24-11-26(33-15-28-12-17-5-18(13-28)7-19(6-17)14-28)22(20-3-4-20)10-23(24)25(30)9-21(27(31)32)8-16-1-2-16;;;;/h10-11,16-21H,1-9,12-15H2,(H,31,32);4*1H2/t17?,18?,19?,21-,28?;;;;/m1..../s1
InChIKeyMFIJLZOUMXWRGB-RTGXJBELSA-N
MW590.91 g/mol
LogP6.82
Rot. Bonds10

About (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane

(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane (PubChem CID 159550564) has the molecular formula C28H43FO4S4 and a molecular weight of 590.91 g/mol. Its IUPAC name is (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane.

Molecular Properties

Compound Name(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
PubChem CID159550564
Molecular FormulaC28H43FO4S4
Molecular Weight590.91 g/mol
Exact Mass590.20
IUPAC Name(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
SMILESO=C(C[C@@H](CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.S.S.S.S
InChIInChI=1S/C28H35FO4.4H2S/c29-24-11-26(33-15-28-12-17-5-18(13-28)7-19(6-17)14-28)22(20-3-4-20)10-23(24)25(30)9-21(27(31)32)8-16-1-2-16;;;;/h10-11,16-21H,1-9,12-15H2,(H,31,32);4*1H2/t17?,18?,19?,21-,28?;;;;/m1..../s1
InChIKeyMFIJLZOUMXWRGB-RTGXJBELSA-N
XLogP6.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.91
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane with MolForge

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Related Compounds

2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
CID 153062285
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
CID 149098778
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 118648896
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane?
The IUPAC name of (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane (CID 159550564) is (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane.
What is the SMILES notation for (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane?
The canonical SMILES for (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane is O=C(C[C@@H](CC1CC1)C(=O)O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.S.S.S.S.
What is the InChIKey of (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane?
The InChIKey is MFIJLZOUMXWRGB-RTGXJBELSA-N. The full InChI is InChI=1S/C28H35FO4.4H2S/c29-24-11-26(33-15-28-12-17-5-18(13-28)7-19(6-17)14-28)22(20-3-4-20)10-23(24)25(30)9-21(27(31)32)8-16-1-2-16;;;;/h10-11,16-21H,1-9,12-15H2,(H,31,32);4*1H2/t17?,18?,19?,21-,28?;;;;/m1..../s1.
What are the key properties of (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane?
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane has a molecular weight of 590.91 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane is sourced from PubChem (CID 159550564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).