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

C20H31N3O7 — CID 89449508

IUPAC2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
SMILESCOC1CCC(N2C(=O)N(C3CCCCC3)C(=O)C(C(=O)NCC(=O)O)C2O)CC1
InChIInChI=1S/C20H31N3O7/c1-30-14-9-7-13(8-10-14)23-19(28)16(17(26)21-11-15(24)25)18(27)22(20(23)29)12-5-3-2-4-6-12/h12-14,16,19,28H,2-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyFQIBOXSDPBMTFR-UHFFFAOYSA-N
MW425.48 g/mol
LogP0.68
Rot. Bonds6

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

2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (PubChem CID 89449508) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
PubChem CID89449508
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Name2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid
SMILESCOC1CCC(N2C(=O)N(C3CCCCC3)C(=O)C(C(=O)NCC(=O)O)C2O)CC1
InChIInChI=1S/C20H31N3O7/c1-30-14-9-7-13(8-10-14)23-19(28)16(17(26)21-11-15(24)25)18(27)22(20(23)29)12-5-3-2-4-6-12/h12-14,16,19,28H,2-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyFQIBOXSDPBMTFR-UHFFFAOYSA-N
XLogP0.68
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 50.68
H-Bond Donors ≤ 53
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 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid (CID 89449508) is 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is COC1CCC(N2C(=O)N(C3CCCCC3)C(=O)C(C(=O)NCC(=O)O)C2O)CC1.
What is the InChIKey of 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
The InChIKey is FQIBOXSDPBMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-30-14-9-7-13(8-10-14)23-19(28)16(17(26)21-11-15(24)25)18(27)22(20(23)29)12-5-3-2-4-6-12/h12-14,16,19,28H,2-11H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid has a molecular weight of 425.48 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-4-hydroxy-3-(4-methoxycyclohexyl)-2,6-dioxo-1,3-diazinane-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 89449508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).