4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid

C17H24N2O4 — CID 97269346

IUPAC4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid
SMILESCc1ccc([C@@H](C(=O)NC2(C(=O)O)CCOCC2)N(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-12-4-6-13(7-5-12)14(19(2)3)15(20)18-17(16(21)22)8-10-23-11-9-17/h4-7,14H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyVWDZXYUJYXFPJE-AWEZNQCLSA-N
MW320.39 g/mol
LogP1.35
Rot. Bonds5

About 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid

4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid (PubChem CID 97269346) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid
PubChem CID97269346
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid
SMILESCc1ccc([C@@H](C(=O)NC2(C(=O)O)CCOCC2)N(C)C)cc1
InChIInChI=1S/C17H24N2O4/c1-12-4-6-13(7-5-12)14(19(2)3)15(20)18-17(16(21)22)8-10-23-11-9-17/h4-7,14H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1
InChIKeyVWDZXYUJYXFPJE-AWEZNQCLSA-N
XLogP1.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]cyclopentane-1-carboxamide
CID 97145403
2-(dimethylamino)-2-(4-methylphenyl)-N-(1-phenylcyclopropyl)acetamide
CID 72856255
3-[1-(4-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892861
2-(dimethylamino)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-phenylacetamide
CID 110621774
4-(N,4-dimethylanilino)oxane-4-carboxylic acid
CID 114992619
4-(4-methylanilino)oxepane-4-carboxylic acid
CID 65079627
4-[[methyl-(2-methylphenyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293105
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 22104893
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
3-[[ethyl-(4-methylphenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64893700
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
4-[[(2R)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 97269726

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid (CID 97269346) is 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid is Cc1ccc([C@@H](C(=O)NC2(C(=O)O)CCOCC2)N(C)C)cc1.
What is the InChIKey of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid?
The InChIKey is VWDZXYUJYXFPJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-4-6-13(7-5-12)14(19(2)3)15(20)18-17(16(21)22)8-10-23-11-9-17/h4-7,14H,8-11H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid?
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)acetyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 97269346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).