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

C13H20N4O3S — CID 43172570

IUPAC2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3S/c1-8(2)17-7-14-16-12(17)21-6-10(18)15-13(3,11(19)20)9-4-5-9/h7-9H,4-6H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyQYGRYSJLXWODDB-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.32
Rot. Bonds7

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

2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 43172570) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID43172570
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NC(C)(C(=O)O)C1CC1
InChIInChI=1S/C13H20N4O3S/c1-8(2)17-7-14-16-12(17)21-6-10(18)15-13(3,11(19)20)9-4-5-9/h7-9H,4-6H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyQYGRYSJLXWODDB-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (CID 43172570) is 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is CC(C)n1cnnc1SCC(=O)NC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is QYGRYSJLXWODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)17-7-14-16-12(17)21-6-10(18)15-13(3,11(19)20)9-4-5-9/h7-9H,4-6H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 43172570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).