2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid

C9H15NO4 — CID 54106738

IUPAC2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid
SMILESC/C(=N\CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-6(10-5-7(11)12)8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyNEGRUOIVEPDUGP-UXBLZVDNSA-N
MW201.22 g/mol
LogP0.87
Rot. Bonds3

About 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid

2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid (PubChem CID 54106738) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid
PubChem CID54106738
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid
SMILESC/C(=N\CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-6(10-5-7(11)12)8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12)/b10-6+
InChIKeyNEGRUOIVEPDUGP-UXBLZVDNSA-N
XLogP0.87
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
CID 54402241
2-[[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid
CID 57230400
2-[1-[(2-Methylpropan-2-yl)oxy]ethylideneamino]acetic acid
CID 90767344

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid (CID 54106738) is 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid is C/C(=N\CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid?
The InChIKey is NEGRUOIVEPDUGP-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(10-5-7(11)12)8(13)14-9(2,3)4/h5H2,1-4H3,(H,11,12)/b10-6+.
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid?
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 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-oxopropan-2-ylidene]amino]acetic acid is sourced from PubChem (CID 54106738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).