2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid

C10H17NO4 — CID 19364785

IUPAC2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
SMILESC=CC(NCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(11-6-8(12)13)9(14)15-10(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyJRQNPAMIVIVXET-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.56
Rot. Bonds5

About 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid

2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid (PubChem CID 19364785) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
PubChem CID19364785
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid
SMILESC=CC(NCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(11-6-8(12)13)9(14)15-10(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13)
InChIKeyJRQNPAMIVIVXET-UHFFFAOYSA-N
XLogP0.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid (CID 19364785) is 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid is C=CC(NCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
The InChIKey is JRQNPAMIVIVXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-7(11-6-8(12)13)9(14)15-10(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid?
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid has a molecular weight of 215.25 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetic acid is sourced from PubChem (CID 19364785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).