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

C11H20N4O3S — CID 62882063

IUPAC2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(C)(CCSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-7(2)15-9(18)13-14-10(15)19-6-5-11(3,12-4)8(16)17/h7,12H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyUMEGYTVWVBGYRU-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.70
Rot. Bonds7

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

2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 62882063) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID62882063
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCNC(C)(CCSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-7(2)15-9(18)13-14-10(15)19-6-5-11(3,12-4)8(16)17/h7,12H,5-6H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyUMEGYTVWVBGYRU-UHFFFAOYSA-N
XLogP0.70
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 62882063) is 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CNC(C)(CCSc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is UMEGYTVWVBGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-7(2)15-9(18)13-14-10(15)19-6-5-11(3,12-4)8(16)17/h7,12H,5-6H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 62882063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).