methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate

C9H14N4O4 — CID 43623543

IUPACmethyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O4/c1-17-9(16)7(6-14)11-8(15)2-4-13-5-3-10-12-13/h3,5,7,14H,2,4,6H2,1H3,(H,11,15)
InChIKeyZBBQJMVNKPJEPV-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.68
Rot. Bonds6

About methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate

methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate (PubChem CID 43623543) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate
PubChem CID43623543
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namemethyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)C(CO)NC(=O)CCn1ccnn1
InChIInChI=1S/C9H14N4O4/c1-17-9(16)7(6-14)11-8(15)2-4-13-5-3-10-12-13/h3,5,7,14H,2,4,6H2,1H3,(H,11,15)
InChIKeyZBBQJMVNKPJEPV-UHFFFAOYSA-N
XLogP-1.68
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate (CID 43623543) is methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate is COC(=O)C(CO)NC(=O)CCn1ccnn1.
What is the InChIKey of methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate?
The InChIKey is ZBBQJMVNKPJEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-9(16)7(6-14)11-8(15)2-4-13-5-3-10-12-13/h3,5,7,14H,2,4,6H2,1H3,(H,11,15).
What are the key properties of methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate?
methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate has a molecular weight of 242.23 g/mol, XLogP of -1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 43623543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).