2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

C16H21NO4 — CID 120547871

IUPAC2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C)cc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C16H21NO4/c1-10-6-11(2)8-13(7-10)15(18)17-14(16(19)20)12-4-3-5-21-9-12/h6-8,12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySWSDDHDDMUFSQI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds4

About 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547871) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547871
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C)cc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C16H21NO4/c1-10-6-11(2)8-13(7-10)15(18)17-14(16(19)20)12-4-3-5-21-9-12/h6-8,12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeySWSDDHDDMUFSQI-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547967
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548532
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
(2R)-2-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129468313
2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547588
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120547871) is 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is Cc1cc(C)cc(C(=O)NC(C(=O)O)C2CCCOC2)c1.
What is the InChIKey of 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is SWSDDHDDMUFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-6-11(2)8-13(7-10)15(18)17-14(16(19)20)12-4-3-5-21-9-12/h6-8,12,14H,3-5,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).