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

C10H16N4O3 — CID 82821196

IUPAC2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)(C)C(=O)O)c1nncn1C
InChIInChI=1S/C10H16N4O3/c1-6(7-13-11-5-14(7)4)12-8(15)10(2,3)9(16)17/h5-6H,1-4H3,(H,12,15)(H,16,17)
InChIKeyMCMYHEKWPCTWSB-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.10
Rot. Bonds4

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

2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 82821196) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
PubChem CID82821196
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid
SMILESCC(NC(=O)C(C)(C)C(=O)O)c1nncn1C
InChIInChI=1S/C10H16N4O3/c1-6(7-13-11-5-14(7)4)12-8(15)10(2,3)9(16)17/h5-6H,1-4H3,(H,12,15)(H,16,17)
InChIKeyMCMYHEKWPCTWSB-UHFFFAOYSA-N
XLogP0.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.10
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

2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
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CID 62119598
2-(ethylamino)-2-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 62833078
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpropanamide
CID 62489274
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
2-(aminomethyl)-3-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55038246
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid (CID 82821196) is 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid is CC(NC(=O)C(C)(C)C(=O)O)c1nncn1C.
What is the InChIKey of 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is MCMYHEKWPCTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(7-13-11-5-14(7)4)12-8(15)10(2,3)9(16)17/h5-6H,1-4H3,(H,12,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.10, 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-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82821196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).