2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid

C10H16N4O4S — CID 107786636

IUPAC2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H16N4O4S/c1-5(4-10(2,11)8(17)18)19-9-12-6(15)7(16)13-14(9)3/h5H,4,11H2,1-3H3,(H,13,16)(H,17,18)
InChIKeySPZOBTIUIFJSEZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.86
Rot. Bonds5

About 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid

2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid (PubChem CID 107786636) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
PubChem CID107786636
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C10H16N4O4S/c1-5(4-10(2,11)8(17)18)19-9-12-6(15)7(16)13-14(9)3/h5H,4,11H2,1-3H3,(H,13,16)(H,17,18)
InChIKeySPZOBTIUIFJSEZ-UHFFFAOYSA-N
XLogP-0.86
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid (CID 107786636) is 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid is CC(CC(C)(N)C(=O)O)Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid?
The InChIKey is SPZOBTIUIFJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-5(4-10(2,11)8(17)18)19-9-12-6(15)7(16)13-14(9)3/h5H,4,11H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid?
2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid has a molecular weight of 288.33 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 107786636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).