4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

C15H21NO5 — CID 66002345

IUPAC4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCC(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-10-4-11(2)6-12(5-10)21-8-13(17)16-9-15(3,20)7-14(18)19/h4-6,20H,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQJDWWVZQLRCRAC-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.02
Rot. Bonds7

About 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002345) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002345
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(C)cc(OCC(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-10-4-11(2)6-12(5-10)21-8-13(17)16-9-15(3,20)7-14(18)19/h4-6,20H,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQJDWWVZQLRCRAC-UHFFFAOYSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-methoxyphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 66001139
4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003114
2-(3,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60624693
N-(2,3-dihydroxy-2-methylpropyl)-3-(3,5-dimethylphenoxy)propanamide
CID 66170491
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
N-(2-tert-butylsulfanylethyl)-2-(3,5-dimethylphenoxy)acetamide
CID 21367691
2-(3,5-dimethylphenoxy)-N-(6-hydroxyhexyl)acetamide
CID 103919351
N-(2,3-dihydroxy-2-methylpropyl)-2-phenoxyacetamide
CID 66169825
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001604
2-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)acetamide
CID 43391085

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66002345) is 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is Cc1cc(C)cc(OCC(=O)NCC(C)(O)CC(=O)O)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is QJDWWVZQLRCRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-4-11(2)6-12(5-10)21-8-13(17)16-9-15(3,20)7-14(18)19/h4-6,20H,7-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).