3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid

C21H25NO6 — CID 119214278

IUPAC3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1OC
InChIInChI=1S/C21H25NO6/c1-21(2,3)14-6-8-15(9-7-14)28-12-18(23)22-16-10-13(20(24)25)11-17(26-4)19(16)27-5/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyKCUZVRSZPHGRSV-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.72
Rot. Bonds7

About 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid

3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 119214278) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID119214278
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1OC
InChIInChI=1S/C21H25NO6/c1-21(2,3)14-6-8-15(9-7-14)28-12-18(23)22-16-10-13(20(24)25)11-17(26-4)19(16)27-5/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)
InChIKeyKCUZVRSZPHGRSV-UHFFFAOYSA-N
XLogP3.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-[[2-(2-phenoxyethoxy)acetyl]amino]benzoic acid
CID 119214155
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
CID 120521326
2-(4-tert-butylphenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898637
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
N-(5-tert-butyl-2-methoxyphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 16546420
N-(3-amino-4-methoxyphenyl)-2-(4-tert-butylphenoxy)acetamide
CID 50878680
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid (CID 119214278) is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1OC.
What is the InChIKey of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is KCUZVRSZPHGRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-21(2,3)14-6-8-15(9-7-14)28-12-18(23)22-16-10-13(20(24)25)11-17(26-4)19(16)27-5/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid?
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 387.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).