2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid

C9H14N4O3 — CID 62817557

IUPAC2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
SMILESCN(C(=O)Cn1cncn1)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)12(3)7(14)4-13-6-10-5-11-13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyJGCIPFGFEKYFDK-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.40
Rot. Bonds4

About 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid

2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 62817557) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
PubChem CID62817557
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
SMILESCN(C(=O)Cn1cncn1)C(C)(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,8(15)16)12(3)7(14)4-13-6-10-5-11-13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyJGCIPFGFEKYFDK-UHFFFAOYSA-N
XLogP-0.40
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
CID 113308433
2-methyl-2-[methyl(3-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 62817737
N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 60628391
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
2-phenyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid
CID 62488531
2-methyl-2-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]propanoic acid
CID 119200437
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
methyl 3-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 54898636
N-(4-aminocyclohexyl)-N-ethyl-2-(1,2,4-triazol-1-yl)acetamide
CID 79115940
2-methyl-2-[methyl-(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 62818488
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 78792569
N-methyl-N-(pyrrolidin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 106607472

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid (CID 62817557) is 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid is CN(C(=O)Cn1cncn1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is JGCIPFGFEKYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,8(15)16)12(3)7(14)4-13-6-10-5-11-13/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 62817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).