methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate

C17H29N3O3 — CID 49276212

IUPACmethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC1(C#N)CCCCC1)CC(C)C
InChIInChI=1S/C17H29N3O3/c1-14(2)11-20(10-7-16(22)23-3)12-15(21)19-17(13-18)8-5-4-6-9-17/h14H,4-12H2,1-3H3,(H,19,21)
InChIKeyIPCLLJFXJKQWSR-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.85
Rot. Bonds8

About methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate (PubChem CID 49276212) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
PubChem CID49276212
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Namemethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(=O)NC1(C#N)CCCCC1)CC(C)C
InChIInChI=1S/C17H29N3O3/c1-14(2)11-20(10-7-16(22)23-3)12-15(21)19-17(13-18)8-5-4-6-9-17/h14H,4-12H2,1-3H3,(H,19,21)
InChIKeyIPCLLJFXJKQWSR-UHFFFAOYSA-N
XLogP1.85
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate (CID 49276212) is methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(=O)NC1(C#N)CCCCC1)CC(C)C.
What is the InChIKey of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is IPCLLJFXJKQWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-14(2)11-20(10-7-16(22)23-3)12-15(21)19-17(13-18)8-5-4-6-9-17/h14H,4-12H2,1-3H3,(H,19,21).
What are the key properties of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 323.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 49276212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).