2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid

C11H13NO4 — CID 56603743

IUPAC2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(N)(CC(=O)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-11(12,10(15)16)6-9(14)7-3-2-4-8(13)5-7/h2-5,13H,6,12H2,1H3,(H,15,16)
InChIKeyDVMCGTUZEKNSGK-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.77
Rot. Bonds4

About 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid

2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid (PubChem CID 56603743) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid
PubChem CID56603743
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid
SMILESCC(N)(CC(=O)c1cccc(O)c1)C(=O)O
InChIInChI=1S/C11H13NO4/c1-11(12,10(15)16)6-9(14)7-3-2-4-8(13)5-7/h2-5,13H,6,12H2,1H3,(H,15,16)
InChIKeyDVMCGTUZEKNSGK-UHFFFAOYSA-N
XLogP0.77
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid (CID 56603743) is 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid is CC(N)(CC(=O)c1cccc(O)c1)C(=O)O.
What is the InChIKey of 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid?
The InChIKey is DVMCGTUZEKNSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(12,10(15)16)6-9(14)7-3-2-4-8(13)5-7/h2-5,13H,6,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid?
2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-hydroxyphenyl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 56603743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).