2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid

C10H16N4O4 — CID 115299802

IUPAC2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)11-4-7-5-14(13-12-7)6-8(15)16/h5H,4,6H2,1-3H3,(H,11,17)(H,15,16)
InChIKeyAQQQUHVIHLWEMT-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.39
Rot. Bonds4

About 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 115299802) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid
PubChem CID115299802
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)11-4-7-5-14(13-12-7)6-8(15)16/h5H,4,6H2,1-3H3,(H,11,17)(H,15,16)
InChIKeyAQQQUHVIHLWEMT-UHFFFAOYSA-N
XLogP0.39
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid (CID 115299802) is 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid is CC(C)(C)OC(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is AQQQUHVIHLWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)11-4-7-5-14(13-12-7)6-8(15)16/h5H,4,6H2,1-3H3,(H,11,17)(H,15,16).
What are the key properties of 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 256.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115299802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).