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

C13H22N4O3S — CID 43241542

IUPAC3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-5-9(4)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)8(2)3/h7-9,11H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyQOVVLNMWCDMLQV-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.57
Rot. Bonds8

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

3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (PubChem CID 43241542) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
PubChem CID43241542
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-5-9(4)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)8(2)3/h7-9,11H,5-6H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyQOVVLNMWCDMLQV-UHFFFAOYSA-N
XLogP1.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (CID 43241542) is 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)CSc1nncn1C(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is QOVVLNMWCDMLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-5-9(4)11(12(19)20)15-10(18)6-21-13-16-14-7-17(13)8(2)3/h7-9,11H,5-6H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 43241542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).