2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid

C10H16N4O3 — CID 115427037

IUPAC2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-10(2,9(16)17)7-11-8(15)3-5-14-6-4-12-13-14/h4,6H,3,5,7H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyBFEBDCNZMXIBDB-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.10
Rot. Bonds6

About 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 115427037) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID115427037
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-10(2,9(16)17)7-11-8(15)3-5-14-6-4-12-13-14/h4,6H,3,5,7H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyBFEBDCNZMXIBDB-UHFFFAOYSA-N
XLogP-0.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 66173368
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121
N-(1-amino-2-methylpropan-2-yl)-3-(triazol-1-yl)propanamide
CID 63193740
N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133
N-[2-methyl-3-(methylamino)propyl]-3-(triazol-1-yl)propanamide
CID 81479457
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582
2,2-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 81367964
N-(2-hydroxy-2-phenylethyl)-3-(triazol-1-yl)propanamide
CID 43501203
N-[1-(hydroxymethyl)cyclopropyl]-3-(triazol-1-yl)propanamide
CID 115877716
N-[(4-hydroxycyclohexyl)methyl]-3-(triazol-1-yl)propanamide
CID 114146390

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 115427037) is 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is BFEBDCNZMXIBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,9(16)17)7-11-8(15)3-5-14-6-4-12-13-14/h4,6H,3,5,7H2,1-2H3,(H,11,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 115427037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).