3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid

C10H16N4O3 — CID 62933395

IUPAC3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H16N4O3/c1-10(2,4-9(16)17)3-8(15)11-5-7-12-6-13-14-7/h6H,3-5H2,1-2H3,(H,11,15)(H,16,17)(H,12,13,14)
InChIKeyVWPGKXPBKXGBOU-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.31
Rot. Bonds6

About 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid

3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid (PubChem CID 62933395) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
PubChem CID62933395
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H16N4O3/c1-10(2,4-9(16)17)3-8(15)11-5-7-12-6-13-14-7/h6H,3-5H2,1-2H3,(H,11,15)(H,16,17)(H,12,13,14)
InChIKeyVWPGKXPBKXGBOU-UHFFFAOYSA-N
XLogP0.31
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid (CID 62933395) is 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid is CC(C)(CC(=O)O)CC(=O)NCc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
The InChIKey is VWPGKXPBKXGBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,4-9(16)17)3-8(15)11-5-7-12-6-13-14-7/h6H,3-5H2,1-2H3,(H,11,15)(H,16,17)(H,12,13,14).
What are the key properties of 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(1H-1,2,4-triazol-5-ylmethylamino)pentanoic acid is sourced from PubChem (CID 62933395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).