[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

C25H33NO4S — CID 40785179

IUPAC[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29)/t17?,18?,19?,21-,25?/m0/s1
InChIKeyFQSYHTKIVLMDGI-SKLOBRBISA-N
MW443.61 g/mol
LogP4.18
Rot. Bonds9

About [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate

[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 40785179) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID40785179
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29)/t17?,18?,19?,21-,25?/m0/s1
InChIKeyFQSYHTKIVLMDGI-SKLOBRBISA-N
XLogP4.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(4-methylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoate
CID 7299440
[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 4526305
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-[[4-(1-adamantyl)benzoyl]amino]-3-phenylpropanoate
CID 41300137
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580306
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate (CID 40785179) is [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is FQSYHTKIVLMDGI-SKLOBRBISA-N. The full InChI is InChI=1S/C25H33NO4S/c1-16-3-5-20(6-4-16)22(27)15-30-23(28)21(7-8-31-2)26-24(29)25-12-17-9-18(13-25)11-19(10-17)14-25/h3-6,17-19,21H,7-15H2,1-2H3,(H,26,29)/t17?,18?,19?,21-,25?/m0/s1.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate?
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 443.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 40785179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).