methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate

C20H31N3O6 — CID 167247462

IUPACmethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1O
InChIInChI=1S/C20H31N3O6/c1-29-15(24)12-21-17(25)16-18(26)22(13-8-4-2-5-9-13)20(28)23(19(16)27)14-10-6-3-7-11-14/h13-14,16,18,26H,2-12H2,1H3,(H,21,25)
InChIKeyFRHYPXQPZMGQTJ-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.14
Rot. Bonds5

About methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate

methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate (PubChem CID 167247462) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate
PubChem CID167247462
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Namemethyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1O
InChIInChI=1S/C20H31N3O6/c1-29-15(24)12-21-17(25)16-18(26)22(13-8-4-2-5-9-13)20(28)23(19(16)27)14-10-6-3-7-11-14/h13-14,16,18,26H,2-12H2,1H3,(H,21,25)
InChIKeyFRHYPXQPZMGQTJ-UHFFFAOYSA-N
XLogP1.14
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate (CID 167247462) is methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate is COC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1O.
What is the InChIKey of methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The InChIKey is FRHYPXQPZMGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-29-15(24)12-21-17(25)16-18(26)22(13-8-4-2-5-9-13)20(28)23(19(16)27)14-10-6-3-7-11-14/h13-14,16,18,26H,2-12H2,1H3,(H,21,25).
What are the key properties of methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate?
methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate has a molecular weight of 409.48 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate is sourced from PubChem (CID 167247462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).