2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

C12H20N4O4S — CID 4968516

IUPAC2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCOCCn1cnnc1SCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyJOGYPQJBOBMUFL-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.24
Rot. Bonds9

About 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 4968516) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID4968516
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
SMILESCOCCn1cnnc1SCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyJOGYPQJBOBMUFL-UHFFFAOYSA-N
XLogP0.24
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid (CID 4968516) is 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is COCCn1cnnc1SCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is JOGYPQJBOBMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-8(2)10(11(18)19)14-9(17)6-21-12-15-13-7-16(12)4-5-20-3/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 4968516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).