3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid

C14H19NO5 — CID 66003112

IUPAC3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-10-3-5-11(6-4-10)20-8-12(16)15-9-14(2,19)7-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUNLFOGONWPAQGA-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.72
Rot. Bonds7

About 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 66003112) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID66003112
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-10-3-5-11(6-4-10)20-8-12(16)15-9-14(2,19)7-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUNLFOGONWPAQGA-UHFFFAOYSA-N
XLogP0.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 66001139
4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002345
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003114
2-ethyl-2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]butanoic acid
CID 115429627
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
N-(2,3-dihydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 66169825
N-(2,3-dihydroxy-2-methylpropyl)-2-(4-ethoxyphenoxy)acetamide
CID 66170410
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-(4-methylphenoxy)acetamide
CID 113090463
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
N-[2-(furan-2-yl)-2-hydroxypropyl]-2-(4-methylphenoxy)acetamide
CID 121085820
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid (CID 66003112) is 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid is Cc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is UNLFOGONWPAQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10-3-5-11(6-4-10)20-8-12(16)15-9-14(2,19)7-13(17)18/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 66003112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).