4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O4 — CID 62478577

IUPAC4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)
InChIKeyXTHXLIQSLZNBGA-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.73
Rot. Bonds8

About 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 62478577) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID62478577
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)
InChIKeyXTHXLIQSLZNBGA-UHFFFAOYSA-N
XLogP-0.73
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 62478577) is 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is COCCC(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is XTHXLIQSLZNBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 62478577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).