3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid

C14H19NO6 — CID 66001139

IUPAC3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO6/c1-14(19,7-13(17)18)9-15-12(16)8-21-11-5-3-10(20-2)4-6-11/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDUAOEWXGYUKZBB-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.42
Rot. Bonds8

About 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid

3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid (PubChem CID 66001139) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
PubChem CID66001139
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO6/c1-14(19,7-13(17)18)9-15-12(16)8-21-11-5-3-10(20-2)4-6-11/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDUAOEWXGYUKZBB-UHFFFAOYSA-N
XLogP0.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-3-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]butanoic acid
CID 66003112
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
2-(4-ethoxyphenoxy)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 90498249
4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002345
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003114
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
2-(4-ethoxyphenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 71782036
2-(4-fluorophenoxy)-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712495
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid (CID 66001139) is 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid is COc1ccc(OCC(=O)NCC(C)(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DUAOEWXGYUKZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-14(19,7-13(17)18)9-15-12(16)8-21-11-5-3-10(20-2)4-6-11/h3-6,19H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid?
3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 66001139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).