Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)

C16H21NNaO5 — CID 131872377

IUPAC—
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)O)c1ccc(C)cc1.[Na]
InChIInChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);
InChIKeyPKGRYPLFPDEELH-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.99
Rot. Bonds8

About Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)

Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1) (PubChem CID 131872377) has the molecular formula C16H21NNaO5 and a molecular weight of 330.34 g/mol.

Molecular Properties

Compound NameGlycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)
PubChem CID131872377
Molecular FormulaC16H21NNaO5
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name—
SMILESC=C(C)C(=O)OCC(O)CN(CC(=O)O)c1ccc(C)cc1.[Na]
InChIInChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);
InChIKeyPKGRYPLFPDEELH-UHFFFAOYSA-N
XLogP0.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)?
The IUPAC name of Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1) (CID 131872377) is not available.
What is the SMILES notation for Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)?
The canonical SMILES for Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1) is C=C(C)C(=O)OCC(O)CN(CC(=O)O)c1ccc(C)cc1.[Na].
What is the InChIKey of Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)?
The InChIKey is PKGRYPLFPDEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5.Na/c1-11(2)16(21)22-10-14(18)8-17(9-15(19)20)13-6-4-12(3)5-7-13;/h4-7,14,18H,1,8-10H2,2-3H3,(H,19,20);.
What are the key properties of Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1)?
Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1) has a molecular weight of 330.34 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Glycine, N-[2-hydroxy-3-[(2-methyl-1-oxo-2-propen-1-yl)oxy]propyl]-N-(4-methylphenyl)-, sodium salt (1:1) is sourced from PubChem (CID 131872377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).