2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid

C21H39N3O7 — CID 59981539

IUPAC2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCC(C)=NOOCNC1CC(C)(C)CC(C)(CNC(=O)OCC(C)(CO)C(=O)O)C1
InChIInChI=1S/C21H39N3O7/c1-7-15(2)24-31-30-14-23-16-8-19(3,4)10-20(5,9-16)11-22-18(28)29-13-21(6,12-25)17(26)27/h16,23,25H,7-14H2,1-6H3,(H,22,28)(H,26,27)
InChIKeyGUSRSCUTKJLYHJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.66
Rot. Bonds12

About 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid

2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 59981539) has the molecular formula C21H39N3O7 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid
PubChem CID59981539
Molecular FormulaC21H39N3O7
Molecular Weight445.56 g/mol
Exact Mass445.28
IUPAC Name2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCC(C)=NOOCNC1CC(C)(C)CC(C)(CNC(=O)OCC(C)(CO)C(=O)O)C1
InChIInChI=1S/C21H39N3O7/c1-7-15(2)24-31-30-14-23-16-8-19(3,4)10-20(5,9-16)11-22-18(28)29-13-21(6,12-25)17(26)27/h16,23,25H,7-14H2,1-6H3,(H,22,28)(H,26,27)
InChIKeyGUSRSCUTKJLYHJ-UHFFFAOYSA-N
XLogP2.66
TPSA138.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid (CID 59981539) is 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid is CCC(C)=NOOCNC1CC(C)(C)CC(C)(CNC(=O)OCC(C)(CO)C(=O)O)C1.
What is the InChIKey of 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is GUSRSCUTKJLYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O7/c1-7-15(2)24-31-30-14-23-16-8-19(3,4)10-20(5,9-16)11-22-18(28)29-13-21(6,12-25)17(26)27/h16,23,25H,7-14H2,1-6H3,(H,22,28)(H,26,27).
What are the key properties of 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid?
2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 445.56 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(butan-2-ylideneamino)peroxymethylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxymethyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 59981539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).