2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C10H18N4O3S — CID 55128953

IUPAC2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)n1c(SCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-6(2)14-8(17)12-13-9(14)18-5-4-10(3,11)7(15)16/h6H,4-5,11H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyUKUOBUBFVJZSNU-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.44
Rot. Bonds6

About 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 55128953) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID55128953
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)n1c(SCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-6(2)14-8(17)12-13-9(14)18-5-4-10(3,11)7(15)16/h6H,4-5,11H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyUKUOBUBFVJZSNU-UHFFFAOYSA-N
XLogP0.44
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 55128953) is 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CC(C)n1c(SCCC(C)(N)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is UKUOBUBFVJZSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-6(2)14-8(17)12-13-9(14)18-5-4-10(3,11)7(15)16/h6H,4-5,11H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 274.35 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55128953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).