sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate

C19H26N3NaO6 — CID 178201338

IUPACsodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate
SMILESO=C([O-])CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C19H27N3O6.Na/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13;/h12-13,15H,1-11H2,(H,20,25)(H,23,24);/q;+1/p-1
InChIKeyDLNPXTJEMWGESK-UHFFFAOYSA-M
MW415.42 g/mol
LogP-3.07
Rot. Bonds5

About sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate

sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate (PubChem CID 178201338) has the molecular formula C19H26N3NaO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate
PubChem CID178201338
Molecular FormulaC19H26N3NaO6
Molecular Weight415.42 g/mol
Exact Mass415.17
IUPAC Namesodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate
SMILESO=C([O-])CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.[Na+]
InChIInChI=1S/C19H27N3O6.Na/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13;/h12-13,15H,1-11H2,(H,20,25)(H,23,24);/q;+1/p-1
InChIKeyDLNPXTJEMWGESK-UHFFFAOYSA-M
XLogP-3.07
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
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 sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The IUPAC name of sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate (CID 178201338) is sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate.
What is the SMILES notation for sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The canonical SMILES for sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate is O=C([O-])CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.[Na+].
What is the InChIKey of sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate?
The InChIKey is DLNPXTJEMWGESK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O6.Na/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13;/h12-13,15H,1-11H2,(H,20,25)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate?
sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate has a molecular weight of 415.42 g/mol, XLogP of -3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetate is sourced from PubChem (CID 178201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).