2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

C10H16N4O3 — CID 63663766

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-6(2)10(3,8(16)17)4-7(15)13-9-11-5-12-14-9/h5-6H,4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyGWNAVVHVFBGESA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.88
Rot. Bonds5

About 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (PubChem CID 63663766) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
PubChem CID63663766
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-6(2)10(3,8(16)17)4-7(15)13-9-11-5-12-14-9/h5-6H,4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyGWNAVVHVFBGESA-UHFFFAOYSA-N
XLogP0.88
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid (CID 63663766) is 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is CC(C)C(C)(CC(=O)Nc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
The InChIKey is GWNAVVHVFBGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)10(3,8(16)17)4-7(15)13-9-11-5-12-14-9/h5-6H,4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(1H-1,2,4-triazol-5-ylamino)butanoic acid is sourced from PubChem (CID 63663766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).