2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid

C13H19N3O6 — CID 24831036

IUPAC2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)NC(=O)N(C2CCCCC2)C1O
InChIInChI=1S/C13H19N3O6/c17-8(18)6-14-10(19)9-11(20)15-13(22)16(12(9)21)7-4-2-1-3-5-7/h7,9,12,21H,1-6H2,(H,14,19)(H,17,18)(H,15,20,22)
InChIKeyBUZBVSLXCFYXHB-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.99
Rot. Bonds4

About 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid

2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid (PubChem CID 24831036) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
PubChem CID24831036
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)NC(=O)N(C2CCCCC2)C1O
InChIInChI=1S/C13H19N3O6/c17-8(18)6-14-10(19)9-11(20)15-13(22)16(12(9)21)7-4-2-1-3-5-7/h7,9,12,21H,1-6H2,(H,14,19)(H,17,18)(H,15,20,22)
InChIKeyBUZBVSLXCFYXHB-UHFFFAOYSA-N
XLogP-0.99
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid (CID 24831036) is 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1C(=O)NC(=O)N(C2CCCCC2)C1O.
What is the InChIKey of 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid?
The InChIKey is BUZBVSLXCFYXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c17-8(18)6-14-10(19)9-11(20)15-13(22)16(12(9)21)7-4-2-1-3-5-7/h7,9,12,21H,1-6H2,(H,14,19)(H,17,18)(H,15,20,22).
What are the key properties of 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid?
2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid has a molecular weight of 313.31 g/mol, XLogP of -0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexyl-6-hydroxy-2,4-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 24831036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).