[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C21H27NO3S — CID 7806621

IUPAC[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3S/c1-14(26-18-5-3-2-4-6-18)20(24)25-13-19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,23)/t14-,15?,16?,17?,21?/m1/s1
InChIKeyUGKBKRASMDZLPR-LFPRZYRFSA-N
MW373.52 g/mol
LogP3.80
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806621) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806621
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27NO3S/c1-14(26-18-5-3-2-4-6-18)20(24)25-13-19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,23)/t14-,15?,16?,17?,21?/m1/s1
InChIKeyUGKBKRASMDZLPR-LFPRZYRFSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806696
[2-(1-adamantylamino)-2-oxoethyl] 2-phenylacetate
CID 3502663
[2-(1-adamantylamino)-2-oxoethyl] 2-phenoxyacetate
CID 5158793
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
N-(1-adamantyl)-2-(2-hydroxyphenoxy)acetamide
CID 78773695
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-(1-adamantylamino)-2-oxoethyl] 2-benzamidoacetate
CID 4802592
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806658
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844599
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806621) is [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is C[C@@H](Sc1ccccc1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is UGKBKRASMDZLPR-LFPRZYRFSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14(26-18-5-3-2-4-6-18)20(24)25-13-19(23)22-21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,23)/t14-,15?,16?,17?,21?/m1/s1.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 373.52 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).