2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid

C10H16N4O4 — CID 53399064

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)13-7(8(15)16)4-14-6-11-5-12-14/h5-7H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyQIHZXRJAHXMAAU-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.26
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 53399064) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID53399064
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)13-7(8(15)16)4-14-6-11-5-12-14/h5-7H,4H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyQIHZXRJAHXMAAU-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid (CID 53399064) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid is CC(C)(C)OC(=O)NC(Cn1cncn1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is QIHZXRJAHXMAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(2,3)18-9(17)13-7(8(15)16)4-14-6-11-5-12-14/h5-7H,4H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 53399064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).