[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

C21H31N3O4 — CID 8942936

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N(C)CCC#N
InChIInChI=1S/C21H31N3O4/c1-14(20(27)24(2)5-3-4-22)28-19(26)13-23-18(25)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h14-17H,3,5-13H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyPXAONWUHOYFDDZ-HILYYZTDSA-N
MW389.50 g/mol
LogP2.01
Rot. Bonds8

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (PubChem CID 8942936) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
PubChem CID8942936
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N(C)CCC#N
InChIInChI=1S/C21H31N3O4/c1-14(20(27)24(2)5-3-4-22)28-19(26)13-23-18(25)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h14-17H,3,5-13H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyPXAONWUHOYFDDZ-HILYYZTDSA-N
XLogP2.01
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate with MolForge

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55309757
2-(1-adamantyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 78909540
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7360351
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7715777
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8942988
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8942981
[(1S)-1-phenylethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755317
3-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]-methylamino]propanoic acid
CID 119362474
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 8881634
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385029
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
2-(1-adamantyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 51163037

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate (CID 8942936) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is C[C@H](OC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
The InChIKey is PXAONWUHOYFDDZ-HILYYZTDSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(20(27)24(2)5-3-4-22)28-19(26)13-23-18(25)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h14-17H,3,5-13H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,21?/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate has a molecular weight of 389.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-[[2-(1-adamantyl)acetyl]amino]acetate is sourced from PubChem (CID 8942936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).