3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid

C16H23NO5 — CID 119249605

IUPAC3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C)(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)22-12-7-6-11(8-13(12)21-5)14(18)17-9-16(3,4)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyREXQLEJATBZDJU-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.32
Rot. Bonds7

About 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249605) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249605
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C)(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C16H23NO5/c1-10(2)22-12-7-6-11(8-13(12)21-5)14(18)17-9-16(3,4)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyREXQLEJATBZDJU-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
3-methoxy-N-(2-phenylbutyl)-4-propan-2-yloxybenzamide
CID 45351975
3-[(3,4-dimethoxybenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701119
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
2-benzyl-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 119233654
3-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-propan-2-yloxybenzamide
CID 51181691
N-(4-hydroxybutan-2-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 71847725
3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249130
3-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propan-2-yloxybenzamide
CID 51306028
3-methoxy-N-(4-methylphenyl)-4-propan-2-yloxybenzamide
CID 6457881
3-[(2,5-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368930
N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3,4-dimethoxybenzamide
CID 110782122

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid (CID 119249605) is 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid is COc1cc(C(=O)NCC(C)(C)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is REXQLEJATBZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(2)22-12-7-6-11(8-13(12)21-5)14(18)17-9-16(3,4)15(19)20/h6-8,10H,9H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).