2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid

C7H9NO5 — CID 174674794

IUPAC2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid
SMILESCOC(=O)CC(=C=O)C(N)C(=O)O
InChIInChI=1S/C7H9NO5/c1-13-5(10)2-4(3-9)6(8)7(11)12/h6H,2,8H2,1H3,(H,11,12)
InChIKeyILPRGZVBLMYULX-UHFFFAOYSA-N
MW187.15 g/mol
LogP-1.28
Rot. Bonds4

About 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid

2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid (PubChem CID 174674794) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid.

Molecular Properties

Compound Name2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid
PubChem CID174674794
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid
SMILESCOC(=O)CC(=C=O)C(N)C(=O)O
InChIInChI=1S/C7H9NO5/c1-13-5(10)2-4(3-9)6(8)7(11)12/h6H,2,8H2,1H3,(H,11,12)
InChIKeyILPRGZVBLMYULX-UHFFFAOYSA-N
XLogP-1.28
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid?
The IUPAC name of 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid (CID 174674794) is 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid.
What is the SMILES notation for 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid?
The canonical SMILES for 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid is COC(=O)CC(=C=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid?
The InChIKey is ILPRGZVBLMYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-13-5(10)2-4(3-9)6(8)7(11)12/h6H,2,8H2,1H3,(H,11,12).
What are the key properties of 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid?
2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid has a molecular weight of 187.15 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-5-oxo-3-(oxomethylidene)pentanoic acid is sourced from PubChem (CID 174674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).