3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid

C16H20N4O3 — CID 119191389

IUPAC3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1nnn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N4O3/c1-3-19(10-9-16(22)23)15(21)11-14-12(2)20(18-17-14)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,22,23)
InChIKeyYEYDFKWBDSVDBM-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.44
Rot. Bonds7

About 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid

3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 119191389) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
PubChem CID119191389
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Cc1nnn(-c2ccccc2)c1C
InChIInChI=1S/C16H20N4O3/c1-3-19(10-9-16(22)23)15(21)11-14-12(2)20(18-17-14)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,22,23)
InChIKeyYEYDFKWBDSVDBM-UHFFFAOYSA-N
XLogP1.44
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid (CID 119191389) is 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)Cc1nnn(-c2ccccc2)c1C.
What is the InChIKey of 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is YEYDFKWBDSVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-19(10-9-16(22)23)15(21)11-14-12(2)20(18-17-14)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid?
3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119191389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).