2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid

C9H15NO4 — CID 57230400

IUPAC2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid
SMILESCC(C)(C)OC(=O)C/C=N/CC(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)4-5-10-6-7(11)12/h5H,4,6H2,1-3H3,(H,11,12)/b10-5+
InChIKeyPQLAIAAFWCHCPT-BJMVGYQFSA-N
MW201.22 g/mol
LogP0.87
Rot. Bonds4

About 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid

2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid (PubChem CID 57230400) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid
PubChem CID57230400
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid
SMILESCC(C)(C)OC(=O)C/C=N/CC(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)4-5-10-6-7(11)12/h5H,4,6H2,1-3H3,(H,11,12)/b10-5+
InChIKeyPQLAIAAFWCHCPT-BJMVGYQFSA-N
XLogP0.87
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

eth-(E)-ylideneamino-acetic acid tert-butyl ester
CID 58046950
2-[[1-[(2-Methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid
CID 54106738
2-[(3-Methoxy-2-methyl-3-oxopropylidene)amino]acetic acid
CID 57112343
2-[1-[(2-Methylpropan-2-yl)oxy]ethylideneamino]acetic acid
CID 90767344
Tert-butyl 3-methyliminopropanoate
CID 90896677
(3E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 156108022
Tert-butyl 2-(propylideneamino)acetate
CID 158146823
2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 173923263

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid?
The IUPAC name of 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid (CID 57230400) is 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid is CC(C)(C)OC(=O)C/C=N/CC(=O)O.
What is the InChIKey of 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid?
The InChIKey is PQLAIAAFWCHCPT-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)4-5-10-6-7(11)12/h5H,4,6H2,1-3H3,(H,11,12)/b10-5+.
What are the key properties of 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid?
2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid has a molecular weight of 201.22 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropylidene]amino]acetic acid is sourced from PubChem (CID 57230400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).