2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid

C17H18N4O4 — CID 166358245

IUPAC2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1cnnc1CC(NC(=O)CCc1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C17H18N4O4/c1-21-10-18-20-15(21)9-13(17(23)24)19-16(22)7-6-12-8-11-4-2-3-5-14(11)25-12/h2-5,8,10,13H,6-7,9H2,1H3,(H,19,22)(H,23,24)
InChIKeyBHPIDIHFXGWQNI-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.31
Rot. Bonds7

About 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid

2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 166358245) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID166358245
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1cnnc1CC(NC(=O)CCc1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C17H18N4O4/c1-21-10-18-20-15(21)9-13(17(23)24)19-16(22)7-6-12-8-11-4-2-3-5-14(11)25-12/h2-5,8,10,13H,6-7,9H2,1H3,(H,19,22)(H,23,24)
InChIKeyBHPIDIHFXGWQNI-UHFFFAOYSA-N
XLogP1.31
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 166358245) is 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1cnnc1CC(NC(=O)CCc1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is BHPIDIHFXGWQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-21-10-18-20-15(21)9-13(17(23)24)19-16(22)7-6-12-8-11-4-2-3-5-14(11)25-12/h2-5,8,10,13H,6-7,9H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 342.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzofuran-2-yl)propanoylamino]-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 166358245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).