(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid

C10H14N4O5S — CID 107775180

IUPAC(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1nn(C)c(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C10H14N4O5S/c1-5(15)11-6(9(17)18)4-20-7-8(16)13(2)10(19)14(3)12-7/h6H,4H2,1-3H3,(H,11,15)(H,17,18)/t6-/m0/s1
InChIKeySUZMLSIOIHPXSO-LURJTMIESA-N
MW302.31 g/mol
LogP-1.84
Rot. Bonds5

About (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid

(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid (PubChem CID 107775180) has the molecular formula C10H14N4O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
PubChem CID107775180
Molecular FormulaC10H14N4O5S
Molecular Weight302.31 g/mol
Exact Mass302.07
IUPAC Name(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1nn(C)c(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C10H14N4O5S/c1-5(15)11-6(9(17)18)4-20-7-8(16)13(2)10(19)14(3)12-7/h6H,4H2,1-3H3,(H,11,15)(H,17,18)/t6-/m0/s1
InChIKeySUZMLSIOIHPXSO-LURJTMIESA-N
XLogP-1.84
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid (CID 107775180) is (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1nn(C)c(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The InChIKey is SUZMLSIOIHPXSO-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N4O5S/c1-5(15)11-6(9(17)18)4-20-7-8(16)13(2)10(19)14(3)12-7/h6H,4H2,1-3H3,(H,11,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of -1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107775180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).