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

C10H14N4O5 — CID 63307022

IUPAC(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-19-9(16)6-7(10(17)18)12-8(15)2-4-14-5-3-11-13-14/h3,5,7H,2,4,6H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1
InChIKeyWLFNTKWAXFWLAU-ZETCQYMHSA-N
MW270.25 g/mol
LogP-1.20
Rot. Bonds7

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

(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 63307022) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID63307022
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-19-9(16)6-7(10(17)18)12-8(15)2-4-14-5-3-11-13-14/h3,5,7H,2,4,6H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1
InChIKeyWLFNTKWAXFWLAU-ZETCQYMHSA-N
XLogP-1.20
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 63307022) is (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is COC(=O)C[C@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is WLFNTKWAXFWLAU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-19-9(16)6-7(10(17)18)12-8(15)2-4-14-5-3-11-13-14/h3,5,7H,2,4,6H2,1H3,(H,12,15)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of -1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 63307022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).