2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate

C14H24N4O3 — CID 167420742

IUPAC2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1cc(CNC(=O)C(C)C)nn1
InChIInChI=1S/C14H24N4O3/c1-10(2)9-21-13(19)5-6-18-8-12(16-17-18)7-15-14(20)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20)
InChIKeyBKZSPZWTBLDSLV-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.14
Rot. Bonds8

About 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate

2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate (PubChem CID 167420742) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate
PubChem CID167420742
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate
SMILESCC(C)COC(=O)CCn1cc(CNC(=O)C(C)C)nn1
InChIInChI=1S/C14H24N4O3/c1-10(2)9-21-13(19)5-6-18-8-12(16-17-18)7-15-14(20)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20)
InChIKeyBKZSPZWTBLDSLV-UHFFFAOYSA-N
XLogP1.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate (CID 167420742) is 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate is CC(C)COC(=O)CCn1cc(CNC(=O)C(C)C)nn1.
What is the InChIKey of 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate?
The InChIKey is BKZSPZWTBLDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)9-21-13(19)5-6-18-8-12(16-17-18)7-15-14(20)11(3)4/h8,10-11H,5-7,9H2,1-4H3,(H,15,20).
What are the key properties of 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate?
2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate has a molecular weight of 296.37 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[4-[(2-methylpropanoylamino)methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 167420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).