N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C26H48N2O4 — CID 67708321

IUPACN-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C(=O)O)N(C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H25NO4.C12H23N/c1-10(12(16)17)15(11-8-6-5-7-9-11)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,5-9H2,1-4H3,(H,16,17);11-13H,1-10H2
InChIKeyURYFIBDCWRJAJY-UHFFFAOYSA-N
MW452.68 g/mol
LogP6.27
Rot. Bonds5

About N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 67708321) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID67708321
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC NameN-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C(=O)O)N(C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C14H25NO4.C12H23N/c1-10(12(16)17)15(11-8-6-5-7-9-11)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,5-9H2,1-4H3,(H,16,17);11-13H,1-10H2
InChIKeyURYFIBDCWRJAJY-UHFFFAOYSA-N
XLogP6.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 67708321) is N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C(=O)O)N(C(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is URYFIBDCWRJAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4.C12H23N/c1-10(12(16)17)15(11-8-6-5-7-9-11)13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,5-9H2,1-4H3,(H,16,17);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 452.68 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 67708321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).