(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

C17H24N2O4 — CID 6937047

IUPAC(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])c(C)c1
InChIInChI=1S/C17H24N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h5-6,8,13,15,18H,3-4,7,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,15+/m0/s1
InChIKeyGEZRLQMCDUFHNR-DZGCQCFKSA-N
MW320.39 g/mol
LogP-0.51
Rot. Bonds7

About (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate

(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (PubChem CID 6937047) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.

Molecular Properties

Compound Name(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
PubChem CID6937047
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
SMILESCc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])c(C)c1
InChIInChI=1S/C17H24N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h5-6,8,13,15,18H,3-4,7,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,15+/m0/s1
InChIKeyGEZRLQMCDUFHNR-DZGCQCFKSA-N
XLogP-0.51
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate with MolForge

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Related Compounds

(2S)-4-(4-methylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate
CID 7124251
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7166279
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoate
CID 7093117
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821256
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
(3R)-4-(2,4-dimethylanilino)-4-oxo-3-[(2S)-oxolan-2-yl]butanoic acid
CID 910807
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]acetamide
CID 71859833
N-(4-amino-2-methylphenyl)-2-(oxolan-2-yl)acetamide
CID 65152082
N-(2,4-dimethylphenyl)-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 1428381

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The IUPAC name of (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate (CID 6937047) is (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate.
What is the SMILES notation for (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The canonical SMILES for (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is Cc1ccc(NC(=O)C[C@@H]([NH2+]C[C@@H]2CCCO2)C(=O)[O-])c(C)c1.
What is the InChIKey of (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
The InChIKey is GEZRLQMCDUFHNR-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h5-6,8,13,15,18H,3-4,7,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,15+/m0/s1.
What are the key properties of (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate?
(2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate has a molecular weight of 320.39 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-dimethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylazaniumyl]butanoate is sourced from PubChem (CID 6937047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).