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

C9H14N4O4 — CID 81077307

IUPAC3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCOCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-6-7(9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16)
InChIKeyBRBFXKIDGJEWIB-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.12
Rot. Bonds7

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

3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 81077307) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID81077307
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCOCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-17-6-7(9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16)
InChIKeyBRBFXKIDGJEWIB-UHFFFAOYSA-N
XLogP-1.12
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 28789048
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CID 28789281
CID 28789281
CID 28789284
CID 28789284
CID 28789423
CID 28789423
CID 28789561
CID 28789561
CID 28789564
CID 28789564
CID 28790276
CID 28790276
CID 28790278
CID 28790278
CID 28790347
CID 28790347
CID 28790349
CID 28790349

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 81077307) is 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is COCC(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is BRBFXKIDGJEWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-17-6-7(9(15)16)11-8(14)2-4-13-5-3-10-12-13/h3,5,7H,2,4,6H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 81077307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).