2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid

C17H25NO5 — CID 11267266

IUPAC2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
SMILESCC(C)c1cccc(C(C)C)c1OCOC(=O)CC(N)C(=O)O
InChIInChI=1S/C17H25NO5/c1-10(2)12-6-5-7-13(11(3)4)16(12)23-9-22-15(19)8-14(18)17(20)21/h5-7,10-11,14H,8-9,18H2,1-4H3,(H,20,21)
InChIKeyICNVHVMABWZFFQ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.61
Rot. Bonds8

About 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid

2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid (PubChem CID 11267266) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
PubChem CID11267266
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
SMILESCC(C)c1cccc(C(C)C)c1OCOC(=O)CC(N)C(=O)O
InChIInChI=1S/C17H25NO5/c1-10(2)12-6-5-7-13(11(3)4)16(12)23-9-22-15(19)8-14(18)17(20)21/h5-7,10-11,14H,8-9,18H2,1-4H3,(H,20,21)
InChIKeyICNVHVMABWZFFQ-UHFFFAOYSA-N
XLogP2.61
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid (CID 11267266) is 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid is CC(C)c1cccc(C(C)C)c1OCOC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid?
The InChIKey is ICNVHVMABWZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-10(2)12-6-5-7-13(11(3)4)16(12)23-9-22-15(19)8-14(18)17(20)21/h5-7,10-11,14H,8-9,18H2,1-4H3,(H,20,21).
What are the key properties of 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid?
2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11267266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).