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

C9H14N4O4 — CID 66173368

IUPAC2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(O)(CNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-9(17,8(15)16)6-10-7(14)2-4-13-5-3-11-12-13/h3,5,17H,2,4,6H2,1H3,(H,10,14)(H,15,16)
InChIKeyMRWCUCBDBJXKIH-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.38
Rot. Bonds6

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

2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 66173368) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID66173368
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(O)(CNC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-9(17,8(15)16)6-10-7(14)2-4-13-5-3-11-12-13/h3,5,17H,2,4,6H2,1H3,(H,10,14)(H,15,16)
InChIKeyMRWCUCBDBJXKIH-UHFFFAOYSA-N
XLogP-1.38
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 66173368) is 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid is CC(O)(CNC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is MRWCUCBDBJXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(17,8(15)16)6-10-7(14)2-4-13-5-3-11-12-13/h3,5,17H,2,4,6H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[3-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 66173368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).