[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

C20H34N2O5S — CID 8746899

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O5S/c1-3-4-5-28(25,26)22-14(2)19(24)27-12-18(23)21-13-20-9-15-6-16(10-20)8-17(7-15)11-20/h14-17,22H,3-13H2,1-2H3,(H,21,23)/t14-,15?,16?,17?,20?/m0/s1
InChIKeyIUYNMIWRSRFYKG-KMYSJOAASA-N
MW414.57 g/mol
LogP1.97
Rot. Bonds10

About [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate

[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (PubChem CID 8746899) has the molecular formula C20H34N2O5S and a molecular weight of 414.57 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
PubChem CID8746899
Molecular FormulaC20H34N2O5S
Molecular Weight414.57 g/mol
Exact Mass414.22
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O5S/c1-3-4-5-28(25,26)22-14(2)19(24)27-12-18(23)21-13-20-9-15-6-16(10-20)8-17(7-15)11-20/h14-17,22H,3-13H2,1-2H3,(H,21,23)/t14-,15?,16?,17?,20?/m0/s1
InChIKeyIUYNMIWRSRFYKG-KMYSJOAASA-N
XLogP1.97
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate (CID 8746899) is [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
The InChIKey is IUYNMIWRSRFYKG-KMYSJOAASA-N. The full InChI is InChI=1S/C20H34N2O5S/c1-3-4-5-28(25,26)22-14(2)19(24)27-12-18(23)21-13-20-9-15-6-16(10-20)8-17(7-15)11-20/h14-17,22H,3-13H2,1-2H3,(H,21,23)/t14-,15?,16?,17?,20?/m0/s1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate has a molecular weight of 414.57 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (2S)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 8746899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).