[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate

C22H28N2O4 — CID 7695835

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-23-21(27)24-20(26)19(17-5-3-2-4-6-17)28-18(25)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h2-6,14-16,19H,7-13H2,1H3,(H2,23,24,26,27)/t14?,15?,16?,19-,22?/m0/s1
InChIKeyZKYKUWHMBSPAFQ-NAVXVDNBSA-N
MW384.48 g/mol
LogP3.33
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate (PubChem CID 7695835) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
PubChem CID7695835
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C22H28N2O4/c1-23-21(27)24-20(26)19(17-5-3-2-4-6-17)28-18(25)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h2-6,14-16,19H,7-13H2,1H3,(H2,23,24,26,27)/t14?,15?,16?,19-,22?/m0/s1
InChIKeyZKYKUWHMBSPAFQ-NAVXVDNBSA-N
XLogP3.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55309702
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate
CID 46813921
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-2-ylpropanoate
CID 8533898
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7715777
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808145
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-3-ylpropanoate
CID 8654709

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate (CID 7695835) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate is CNC(=O)NC(=O)[C@@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate?
The InChIKey is ZKYKUWHMBSPAFQ-NAVXVDNBSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-23-21(27)24-20(26)19(17-5-3-2-4-6-17)28-18(25)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h2-6,14-16,19H,7-13H2,1H3,(H2,23,24,26,27)/t14?,15?,16?,19-,22?/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate has a molecular weight of 384.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).