[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate

C20H27NO3S2 — CID 8506174

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSCc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S2/c1-13(24-18(22)12-25-11-17-3-2-4-26-17)19(23)21-20-8-14-5-15(9-20)7-16(6-14)10-20/h2-4,13-16H,5-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyJPOKEBZVFFWHJB-XXWNAHEMSA-N
MW393.57 g/mol
LogP4.00
Rot. Bonds7

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate (PubChem CID 8506174) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
PubChem CID8506174
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESC[C@@H](OC(=O)CSCc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S2/c1-13(24-18(22)12-25-11-17-3-2-4-26-17)19(23)21-20-8-14-5-15(9-20)7-16(6-14)10-20/h2-4,13-16H,5-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyJPOKEBZVFFWHJB-XXWNAHEMSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 9483969
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945648
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506121
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945638
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506058
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662682
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506061

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate (CID 8506174) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate is C[C@@H](OC(=O)CSCc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The InChIKey is JPOKEBZVFFWHJB-XXWNAHEMSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-13(24-18(22)12-25-11-17-3-2-4-26-17)19(23)21-20-8-14-5-15(9-20)7-16(6-14)10-20/h2-4,13-16H,5-12H2,1H3,(H,21,23)/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate has a molecular weight of 393.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 8506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).