2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

C14H19N3O6 — CID 87285614

IUPAC2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)C(=O)Cn1ccnc1C=O
InChIInChI=1S/C14H19N3O6/c1-14(2,3)23-13(22)8-17(7-12(20)21)11(19)6-16-5-4-15-10(16)9-18/h4-5,9H,6-8H2,1-3H3,(H,20,21)
InChIKeyRXRUPWJQLRRYPR-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.05
Rot. Bonds7

About 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid

2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (PubChem CID 87285614) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
PubChem CID87285614
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CN(CC(=O)O)C(=O)Cn1ccnc1C=O
InChIInChI=1S/C14H19N3O6/c1-14(2,3)23-13(22)8-17(7-12(20)21)11(19)6-16-5-4-15-10(16)9-18/h4-5,9H,6-8H2,1-3H3,(H,20,21)
InChIKeyRXRUPWJQLRRYPR-UHFFFAOYSA-N
XLogP-0.05
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid (CID 87285614) is 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CC(=O)O)C(=O)Cn1ccnc1C=O.
What is the InChIKey of 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
The InChIKey is RXRUPWJQLRRYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-14(2,3)23-13(22)8-17(7-12(20)21)11(19)6-16-5-4-15-10(16)9-18/h4-5,9H,6-8H2,1-3H3,(H,20,21).
What are the key properties of 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid?
2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid has a molecular weight of 325.32 g/mol, XLogP of -0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-formylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 87285614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).