2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium

C24H38N2O7 — CID 44664777

IUPAC2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium
SMILESCOc1ccccc1C1(CC(=O)NCCC[NH+](C)C)CCOC(C(C)C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C22H36N2O3.C2H2O4/c1-17(2)20-15-22(11-14-27-20,18-9-6-7-10-19(18)26-5)16-21(25)23-12-8-13-24(3)4;3-1(4)2(5)6/h6-7,9-10,17,20H,8,11-16H2,1-5H3,(H,23,25);(H,3,4)(H,5,6)
InChIKeyKZHYDQOWBZVMHF-UHFFFAOYSA-N
MW466.58 g/mol
LogP-0.37
Rot. Bonds9

About 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium

2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium (PubChem CID 44664777) has the molecular formula C24H38N2O7 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium
PubChem CID44664777
Molecular FormulaC24H38N2O7
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium
SMILESCOc1ccccc1C1(CC(=O)NCCC[NH+](C)C)CCOC(C(C)C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C22H36N2O3.C2H2O4/c1-17(2)20-15-22(11-14-27-20,18-9-6-7-10-19(18)26-5)16-21(25)23-12-8-13-24(3)4;3-1(4)2(5)6/h6-7,9-10,17,20H,8,11-16H2,1-5H3,(H,23,25);(H,3,4)(H,5,6)
InChIKeyKZHYDQOWBZVMHF-UHFFFAOYSA-N
XLogP-0.37
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

dimethyl-[3-[[2-[(2S,4R)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
CID 7094230
dimethyl-[3-[[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl]azanium
CID 7094232
N,N-diethyl-2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetamide
CID 3758231
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrazol-1-ylethanone
CID 7581199
2-[(2S,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 906865
N-benzyl-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 7082892
N-(furan-2-ylmethyl)-2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7082816
N-[(2-fluorophenyl)methyl]-2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7460939
N-[(2-fluorophenyl)methyl]-N-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927130
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 4564188
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide
CID 40927445
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7460579

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium (CID 44664777) is 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium is COc1ccccc1C1(CC(=O)NCCC[NH+](C)C)CCOC(C(C)C)C1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium?
The InChIKey is KZHYDQOWBZVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3.C2H2O4/c1-17(2)20-15-22(11-14-27-20,18-9-6-7-10-19(18)26-5)16-21(25)23-12-8-13-24(3)4;3-1(4)2(5)6/h6-7,9-10,17,20H,8,11-16H2,1-5H3,(H,23,25);(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium?
2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium has a molecular weight of 466.58 g/mol, XLogP of -0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;3-[[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]acetyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 44664777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).