cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate

C21H28N2O4 — CID 100746043

IUPACcyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCCC(=O)OC1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-15(2)20(27-18-11-7-6-8-16(18)14-22)21(25)23-13-12-19(24)26-17-9-4-3-5-10-17/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyLQSNUMRKHQGDOW-HXUWFJFHSA-N
MW372.47 g/mol
LogP3.34
Rot. Bonds8

About cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate

cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate (PubChem CID 100746043) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
PubChem CID100746043
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namecyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate
SMILESCC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCCC(=O)OC1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-15(2)20(27-18-11-7-6-8-16(18)14-22)21(25)23-13-12-19(24)26-17-9-4-3-5-10-17/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyLQSNUMRKHQGDOW-HXUWFJFHSA-N
XLogP3.34
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate?
The IUPAC name of cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate (CID 100746043) is cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate is CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate?
The InChIKey is LQSNUMRKHQGDOW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(2)20(27-18-11-7-6-8-16(18)14-22)21(25)23-13-12-19(24)26-17-9-4-3-5-10-17/h6-8,11,15,17,20H,3-5,9-10,12-13H2,1-2H3,(H,23,25)/t20-/m1/s1.
What are the key properties of cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate?
cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate has a molecular weight of 372.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-[[(2R)-2-(2-cyanophenoxy)-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 100746043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).