3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid

C11H18N4O3S — CID 60988769

IUPAC3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-4-10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyFWRWCBPIQJQKGJ-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.88
Rot. Bonds7

About 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid

3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 60988769) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID60988769
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)n1cnnc1SCC(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-4-10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyFWRWCBPIQJQKGJ-UHFFFAOYSA-N
XLogP0.88
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (CID 60988769) is 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is CC(C)n1cnnc1SCC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is FWRWCBPIQJQKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-8(2)15-7-12-13-11(15)19-6-9(16)14(3)5-4-10(17)18/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 60988769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).