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

C19H31N3O6 — CID 24830401

IUPAC2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid
SMILESCCCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C19H31N3O6/c1-3-5-7-9-11-21-17(26)15(16(25)20-13-14(23)24)18(27)22(19(21)28)12-10-8-6-4-2/h26H,3-13H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyILVPGGSCAJCGQC-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.69
Rot. Bonds13

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

2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid (PubChem CID 24830401) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid
PubChem CID24830401
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid
SMILESCCCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C19H31N3O6/c1-3-5-7-9-11-21-17(26)15(16(25)20-13-14(23)24)18(27)22(19(21)28)12-10-8-6-4-2/h26H,3-13H2,1-2H3,(H,20,25)(H,23,24)
InChIKeyILVPGGSCAJCGQC-UHFFFAOYSA-N
XLogP1.69
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid (CID 24830401) is 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid is CCCCCCn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CCCCCC)c1=O.
What is the InChIKey of 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid?
The InChIKey is ILVPGGSCAJCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-3-5-7-9-11-21-17(26)15(16(25)20-13-14(23)24)18(27)22(19(21)28)12-10-8-6-4-2/h26H,3-13H2,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid?
2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid has a molecular weight of 397.47 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dihexyl-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 24830401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).