4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid

C14H24N4O3 — CID 107474244

IUPAC4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
SMILESCC(C)c1nc(C(=O)NCC(CC(C)(C)C)C(=O)O)n[nH]1
InChIInChI=1S/C14H24N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-7-9(13(20)21)6-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyAGNFOZQHYOUCBO-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.79
Rot. Bonds6

About 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid

4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid (PubChem CID 107474244) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
PubChem CID107474244
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
SMILESCC(C)c1nc(C(=O)NCC(CC(C)(C)C)C(=O)O)n[nH]1
InChIInChI=1S/C14H24N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-7-9(13(20)21)6-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyAGNFOZQHYOUCBO-UHFFFAOYSA-N
XLogP1.79
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid (CID 107474244) is 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid is CC(C)c1nc(C(=O)NCC(CC(C)(C)C)C(=O)O)n[nH]1.
What is the InChIKey of 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is AGNFOZQHYOUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-8(2)10-16-11(18-17-10)12(19)15-7-9(13(20)21)6-14(3,4)5/h8-9H,6-7H2,1-5H3,(H,15,19)(H,20,21)(H,16,17,18).
What are the key properties of 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 107474244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).