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

C13H18N4O3S — CID 43172532

IUPAC2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nncn1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C13H18N4O3S/c1-13(11(19)20,8-2-3-8)15-10(18)6-21-12-16-14-7-17(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,15,18)(H,19,20)
InChIKeyQWIFPQOPGGDIGI-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.07
Rot. Bonds7

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

2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (PubChem CID 43172532) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
PubChem CID43172532
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nncn1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C13H18N4O3S/c1-13(11(19)20,8-2-3-8)15-10(18)6-21-12-16-14-7-17(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,15,18)(H,19,20)
InChIKeyQWIFPQOPGGDIGI-UHFFFAOYSA-N
XLogP1.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.07
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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid (CID 43172532) is 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is CC(NC(=O)CSc1nncn1C1CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
The InChIKey is QWIFPQOPGGDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-13(11(19)20,8-2-3-8)15-10(18)6-21-12-16-14-7-17(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid?
2-cyclopropyl-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.07, 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-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 43172532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).