3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid

C15H19NO6 — CID 159758434

IUPAC3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid
SMILESCC(=O)NC(C)(Cc1ccc(CO)cc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H19NO6/c1-10(18)16-15(2,22-14(21)7-13(19)20)8-11-3-5-12(9-17)6-4-11/h3-6,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyNEOIZVFPPKXFJH-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.59
Rot. Bonds7

About 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid

3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 159758434) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid
PubChem CID159758434
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid
SMILESCC(=O)NC(C)(Cc1ccc(CO)cc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H19NO6/c1-10(18)16-15(2,22-14(21)7-13(19)20)8-11-3-5-12(9-17)6-4-11/h3-6,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyNEOIZVFPPKXFJH-UHFFFAOYSA-N
XLogP0.59
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid (CID 159758434) is 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid is CC(=O)NC(C)(Cc1ccc(CO)cc1)OC(=O)CC(=O)O.
What is the InChIKey of 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is NEOIZVFPPKXFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-10(18)16-15(2,22-14(21)7-13(19)20)8-11-3-5-12(9-17)6-4-11/h3-6,17H,7-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid?
3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 309.32 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetamido-1-[4-(hydroxymethyl)phenyl]propan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 159758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).