[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

C21H27NO3S — CID 8507732

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3S/c1-13(25-20(24)17-3-5-18(26-2)6-4-17)19(23)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyWACOQUAMDPUGFT-JHMRYYBSSA-N
MW373.52 g/mol
LogP4.04
Rot. Bonds5

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (PubChem CID 8507732) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
PubChem CID8507732
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3S/c1-13(25-20(24)17-3-5-18(26-2)6-4-17)19(23)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyWACOQUAMDPUGFT-JHMRYYBSSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 4319750
4-O-[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089219
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate (CID 8507732) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is WACOQUAMDPUGFT-JHMRYYBSSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-13(25-20(24)17-3-5-18(26-2)6-4-17)19(23)22-21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 373.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).