[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C20H27NO3S — CID 8654611

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-13(24-18(22)3-2-14-4-5-25-12-14)19(23)21-20-9-15-6-16(10-20)8-17(7-15)11-20/h4-5,12-13,15-17H,2-3,6-11H2,1H3,(H,21,23)/t13-,15?,16?,17?,20?/m1/s1
InChIKeyDLFPVWYLTZJFHB-SFAMEIPESA-N
MW361.51 g/mol
LogP3.70
Rot. Bonds6

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8654611) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8654611
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-13(24-18(22)3-2-14-4-5-25-12-14)19(23)21-20-9-15-6-16(10-20)8-17(7-15)11-20/h4-5,12-13,15-17H,2-3,6-11H2,1H3,(H,21,23)/t13-,15?,16?,17?,20?/m1/s1
InChIKeyDLFPVWYLTZJFHB-SFAMEIPESA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8554124
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677834
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 9062741
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611314
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959358
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654468
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8654611) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is C[C@@H](OC(=O)CCc1ccsc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is DLFPVWYLTZJFHB-SFAMEIPESA-N. The full InChI is InChI=1S/C20H27NO3S/c1-13(24-18(22)3-2-14-4-5-25-12-14)19(23)21-20-9-15-6-16(10-20)8-17(7-15)11-20/h4-5,12-13,15-17H,2-3,6-11H2,1H3,(H,21,23)/t13-,15?,16?,17?,20?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 361.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8654611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).