3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid

C12H13NO6 — CID 12945659

IUPAC3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid
SMILESCC(=O)NC(C(=O)c1cccc(O)c1)C(O)C(=O)O
InChIInChI=1S/C12H13NO6/c1-6(14)13-9(11(17)12(18)19)10(16)7-3-2-4-8(15)5-7/h2-5,9,11,15,17H,1H3,(H,13,14)(H,18,19)
InChIKeyJFWJDYRCOVOYNH-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.47
Rot. Bonds5

About 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid

3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 12945659) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID12945659
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid
SMILESCC(=O)NC(C(=O)c1cccc(O)c1)C(O)C(=O)O
InChIInChI=1S/C12H13NO6/c1-6(14)13-9(11(17)12(18)19)10(16)7-3-2-4-8(15)5-7/h2-5,9,11,15,17H,1H3,(H,13,14)(H,18,19)
InChIKeyJFWJDYRCOVOYNH-UHFFFAOYSA-N
XLogP-0.47
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid (CID 12945659) is 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid is CC(=O)NC(C(=O)c1cccc(O)c1)C(O)C(=O)O.
What is the InChIKey of 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is JFWJDYRCOVOYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-6(14)13-9(11(17)12(18)19)10(16)7-3-2-4-8(15)5-7/h2-5,9,11,15,17H,1H3,(H,13,14)(H,18,19).
What are the key properties of 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid?
3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 267.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 12945659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).