6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid

C19H27N3O8 — CID 24831033

IUPAC6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C19H27N3O8/c23-13(24)9-5-2-6-10-21-17(28)15(16(27)20-11-14(25)26)18(29)22(19(21)30)12-7-3-1-4-8-12/h12,28H,1-11H2,(H,20,27)(H,23,24)(H,25,26)
InChIKeyZLNXBKZYFMULFP-UHFFFAOYSA-N
MW425.44 g/mol
LogP0.68
Rot. Bonds10

About 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid

6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid (PubChem CID 24831033) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid
PubChem CID24831033
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C19H27N3O8/c23-13(24)9-5-2-6-10-21-17(28)15(16(27)20-11-14(25)26)18(29)22(19(21)30)12-7-3-1-4-8-12/h12,28H,1-11H2,(H,20,27)(H,23,24)(H,25,26)
InChIKeyZLNXBKZYFMULFP-UHFFFAOYSA-N
XLogP0.68
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid?
The IUPAC name of 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid (CID 24831033) is 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid is O=C(O)CCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid?
The InChIKey is ZLNXBKZYFMULFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O8/c23-13(24)9-5-2-6-10-21-17(28)15(16(27)20-11-14(25)26)18(29)22(19(21)30)12-7-3-1-4-8-12/h12,28H,1-11H2,(H,20,27)(H,23,24)(H,25,26).
What are the key properties of 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid?
6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid has a molecular weight of 425.44 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-1-yl]hexanoic acid is sourced from PubChem (CID 24831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).