[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H36N2O5 — CID 8734397

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N2O5/c1-14(22-10-15-7-16(11-22)9-17(8-15)12-22)24-18(25)13-28-19(26)5-6-23-20(27)29-21(2,3)4/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyWNUBBNFYWAKXCH-HIGJEIRPSA-N
MW408.54 g/mol
LogP3.17
Rot. Bonds7

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734397) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734397
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N2O5/c1-14(22-10-15-7-16(11-22)9-17(8-15)12-22)24-18(25)13-28-19(26)5-6-23-20(27)29-21(2,3)4/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyWNUBBNFYWAKXCH-HIGJEIRPSA-N
XLogP3.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735075
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8860287
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734397) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WNUBBNFYWAKXCH-HIGJEIRPSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-14(22-10-15-7-16(11-22)9-17(8-15)12-22)24-18(25)13-28-19(26)5-6-23-20(27)29-21(2,3)4/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,15?,16?,17?,22?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 408.54 g/mol, XLogP of 3.17, 7 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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).