[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate

C23H30N2O4 — CID 8753901

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-19(18-6-4-3-5-7-18)21(27)29-14-20(26)24-22(28)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h3-7,15-17,19H,2,8-14H2,1H3,(H2,24,25,26,28)/t15?,16?,17?,19-,23?/m1/s1
InChIKeyBVPCCZWWNUWVQI-YLSHDAJPSA-N
MW398.50 g/mol
LogP3.52
Rot. Bonds6

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate (PubChem CID 8753901) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
PubChem CID8753901
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C23H30N2O4/c1-2-19(18-6-4-3-5-7-18)21(27)29-14-20(26)24-22(28)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h3-7,15-17,19H,2,8-14H2,1H3,(H2,24,25,26,28)/t15?,16?,17?,19-,23?/m1/s1
InChIKeyBVPCCZWWNUWVQI-YLSHDAJPSA-N
XLogP3.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
1-adamantyl 2-phenylbutanoate
CID 101257147
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919981
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854032
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505271
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806621
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
(2S)-N-(1-adamantylcarbamoyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9345957
(2R)-N-(1-adamantylcarbamoyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 9345960

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate (CID 8753901) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate?
The InChIKey is BVPCCZWWNUWVQI-YLSHDAJPSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-2-19(18-6-4-3-5-7-18)21(27)29-14-20(26)24-22(28)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h3-7,15-17,19H,2,8-14H2,1H3,(H2,24,25,26,28)/t15?,16?,17?,19-,23?/m1/s1.
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate has a molecular weight of 398.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 8753901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).