2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid

C20H28N2O5 — CID 120521612

IUPAC2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-19(2,3)18(26)21-13-14-4-6-15(7-5-14)17(25)22-20(12-16(23)24)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyZMGXPJGRFMBJQX-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.10
Rot. Bonds6

About 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid

2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid (PubChem CID 120521612) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
PubChem CID120521612
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C20H28N2O5/c1-19(2,3)18(26)21-13-14-4-6-15(7-5-14)17(25)22-20(12-16(23)24)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyZMGXPJGRFMBJQX-UHFFFAOYSA-N
XLogP2.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[1-[(4-ethylbenzoyl)amino]cyclopentyl]acetic acid
CID 64673374
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727
2-[4-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214743
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[6-(methylcarbamoyl)pyridine-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 120521387
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
2-[1-[(4-ethylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid (CID 120521612) is 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid is CC(C)(C)C(=O)NCc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid?
The InChIKey is ZMGXPJGRFMBJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)18(26)21-13-14-4-6-15(7-5-14)17(25)22-20(12-16(23)24)8-10-27-11-9-20/h4-7H,8-13H2,1-3H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid?
2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid has a molecular weight of 376.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 120521612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).