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

C8H10N4O5S — CID 114000074

IUPAC(2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1n[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H10N4O5S/c1-3(13)9-4(7(15)16)2-18-6-5(14)10-8(17)12-11-6/h4H,2H2,1H3,(H,9,13)(H,15,16)(H2,10,12,14,17)/t4-/m0/s1
InChIKeyLMUCJOSJGWVYER-BYPYZUCNSA-N
MW274.26 g/mol
LogP-1.86
Rot. Bonds5

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

(2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid (PubChem CID 114000074) has the molecular formula C8H10N4O5S and a molecular weight of 274.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
PubChem CID114000074
Molecular FormulaC8H10N4O5S
Molecular Weight274.26 g/mol
Exact Mass274.04
IUPAC Name(2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSc1n[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H10N4O5S/c1-3(13)9-4(7(15)16)2-18-6-5(14)10-8(17)12-11-6/h4H,2H2,1H3,(H,9,13)(H,15,16)(H2,10,12,14,17)/t4-/m0/s1
InChIKeyLMUCJOSJGWVYER-BYPYZUCNSA-N
XLogP-1.86
TPSA145.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid (CID 114000074) is (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid is CC(=O)N[C@@H](CSc1n[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
The InChIKey is LMUCJOSJGWVYER-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10N4O5S/c1-3(13)9-4(7(15)16)2-18-6-5(14)10-8(17)12-11-6/h4H,2H2,1H3,(H,9,13)(H,15,16)(H2,10,12,14,17)/t4-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid has a molecular weight of 274.26 g/mol, XLogP of -1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).