[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

C23H31NO4S — CID 11916300

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4S/c1-3-29(27)20-7-5-4-6-19(20)22(26)28-14-21(25)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,23?,29+/m0/s1
InChIKeyXMCXWDUZENERIF-RTJQQNNDSA-N
MW417.57 g/mol
LogP3.69
Rot. Bonds7

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11916300) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11916300
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO4S/c1-3-29(27)20-7-5-4-6-19(20)22(26)28-14-21(25)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,23?,29+/m0/s1
InChIKeyXMCXWDUZENERIF-RTJQQNNDSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (CID 11916300) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is XMCXWDUZENERIF-RTJQQNNDSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-3-29(27)20-7-5-4-6-19(20)22(26)28-14-21(25)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,25)/t15-,16?,17?,18?,23?,29+/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 417.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11916300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).