4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

C19H27NO6 — CID 120543129

IUPAC4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C19H27NO6/c1-13(2)11-26-15-5-4-14(10-16(15)24-3)17(21)20-12-19(18(22)23)6-8-25-9-7-19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyFJMJOKBKEPJGBK-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.34
Rot. Bonds8

About 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543129) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543129
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)ccc1OCC(C)C
InChIInChI=1S/C19H27NO6/c1-13(2)11-26-15-5-4-14(10-16(15)24-3)17(21)20-12-19(18(22)23)6-8-25-9-7-19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyFJMJOKBKEPJGBK-UHFFFAOYSA-N
XLogP2.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120890902
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
(2R)-2-[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 119369773
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
3-methoxy-N-[2-(methylamino)propyl]-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120829798
4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542058
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120543129) is 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is COc1cc(C(=O)NCC2(C(=O)O)CCOCC2)ccc1OCC(C)C.
What is the InChIKey of 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is FJMJOKBKEPJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-13(2)11-26-15-5-4-14(10-16(15)24-3)17(21)20-12-19(18(22)23)6-8-25-9-7-19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).