[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

C20H30N2O6S — CID 7755373

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O6S/c23-17(9-20-6-13-3-14(7-20)5-15(4-13)8-20)21-10-19(25)28-11-18(24)22-16-1-2-29(26,27)12-16/h13-16H,1-12H2,(H,21,23)(H,22,24)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyZDQTZWXJGWYHGU-OCABNYQQSA-N
MW426.54 g/mol
LogP0.56
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 7755373) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID7755373
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N2O6S/c23-17(9-20-6-13-3-14(7-20)5-15(4-13)8-20)21-10-19(25)28-11-18(24)22-16-1-2-29(26,27)12-16/h13-16H,1-12H2,(H,21,23)(H,22,24)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyZDQTZWXJGWYHGU-OCABNYQQSA-N
XLogP0.56
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360351
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251696
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 110673347
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755543
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(thian-4-yl)acetate
CID 71849560
2-(1-adamantyl)-N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]acetamide
CID 119477047
[2-(4-ethylanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251677
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251646
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7603650
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55309468
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 34779349
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759697

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 7755373) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is ZDQTZWXJGWYHGU-OCABNYQQSA-N. The full InChI is InChI=1S/C20H30N2O6S/c23-17(9-20-6-13-3-14(7-20)5-15(4-13)8-20)21-10-19(25)28-11-18(24)22-16-1-2-29(26,27)12-16/h13-16H,1-12H2,(H,21,23)(H,22,24)/t13?,14?,15?,16-,20?/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 426.54 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 7755373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).