2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

C18H27N3O6 — CID 59313211

IUPAC2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCCC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(C2CCCCC2)c1=O
InChIInChI=1S/C18H27N3O6/c1-4-18(2,3)21-16(26)13(14(24)19-10-12(22)23)15(25)20(17(21)27)11-8-6-5-7-9-11/h11,25H,4-10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyPINITBMNSNSJIR-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.18
Rot. Bonds6

About 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313211) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID59313211
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCCC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(C2CCCCC2)c1=O
InChIInChI=1S/C18H27N3O6/c1-4-18(2,3)21-16(26)13(14(24)19-10-12(22)23)15(25)20(17(21)27)11-8-6-5-7-9-11/h11,25H,4-10H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyPINITBMNSNSJIR-UHFFFAOYSA-N
XLogP1.18
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 59313211) is 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is CCC(C)(C)n1c(=O)c(C(=O)NCC(=O)O)c(O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is PINITBMNSNSJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-4-18(2,3)21-16(26)13(14(24)19-10-12(22)23)15(25)20(17(21)27)11-8-6-5-7-9-11/h11,25H,4-10H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-6-hydroxy-3-(2-methylbutan-2-yl)-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).