[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C24H30F2N2O5 — CID 29197617

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30F2N2O5/c1-14(24-9-15-5-16(10-24)7-17(6-15)11-24)28-20(29)13-32-21(30)12-27-22(31)18-3-2-4-19(8-18)33-23(25)26/h2-4,8,14-17,23H,5-7,9-13H2,1H3,(H,27,31)(H,28,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyXHUCARVFBHDRIB-IOAHRDFVSA-N
MW464.51 g/mol
LogP3.28
Rot. Bonds9

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 29197617) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID29197617
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30F2N2O5/c1-14(24-9-15-5-16(10-24)7-17(6-15)11-24)28-20(29)13-32-21(30)12-27-22(31)18-3-2-4-19(8-18)33-23(25)26/h2-4,8,14-17,23H,5-7,9-13H2,1H3,(H,27,31)(H,28,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyXHUCARVFBHDRIB-IOAHRDFVSA-N
XLogP3.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 29197617) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is C[C@H](NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is XHUCARVFBHDRIB-IOAHRDFVSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-14(24-9-15-5-16(10-24)7-17(6-15)11-24)28-20(29)13-32-21(30)12-27-22(31)18-3-2-4-19(8-18)33-23(25)26/h2-4,8,14-17,23H,5-7,9-13H2,1H3,(H,27,31)(H,28,29)/t14-,15?,16?,17?,24?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 464.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 29197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).