2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid

C9H14N4O3 — CID 82821195

IUPAC2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
SMILESCn1cnnc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)7(14)10-4-6-12-11-5-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16)
InChIKeyQSTWHSZPQJDZRB-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.46
Rot. Bonds4

About 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid

2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid (PubChem CID 82821195) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
PubChem CID82821195
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
SMILESCn1cnnc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)7(14)10-4-6-12-11-5-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16)
InChIKeyQSTWHSZPQJDZRB-UHFFFAOYSA-N
XLogP-0.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
CID 82821196
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266205
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-piperidin-3-ylpropanamide
CID 83032301
2-[cyclopropyl-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 55038204
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 79801536

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid (CID 82821195) is 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid is Cn1cnnc1CNC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is QSTWHSZPQJDZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,8(15)16)7(14)10-4-6-12-11-5-13(6)3/h5H,4H2,1-3H3,(H,10,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82821195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).