2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid

C30H44N2O4 — CID 141074392

IUPAC2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(OCC(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31-30(35)28-20-18-26(19-21-28)23-32(36-24-29(33)34)25(2)27-16-13-12-14-17-27/h12-14,16-21,25H,3-11,15,22-24H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyRXLPYYOYLFHVQT-UHFFFAOYSA-N
MW496.69 g/mol
LogP6.92
Rot. Bonds19

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid (PubChem CID 141074392) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
PubChem CID141074392
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(OCC(=O)O)C(C)c2ccccc2)cc1
InChIInChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31-30(35)28-20-18-26(19-21-28)23-32(36-24-29(33)34)25(2)27-16-13-12-14-17-27/h12-14,16-21,25H,3-11,15,22-24H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyRXLPYYOYLFHVQT-UHFFFAOYSA-N
XLogP6.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic 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-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
2-[(4-cyanophenyl)methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetic acid
CID 141074450
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
CID 131885807
CID 131885807
N-dodecyl-4-[[hydroxy(thiophen-2-ylmethyl)amino]methyl]benzamide
CID 87769634
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
4-(dimethylamino)-N-heptylbenzamide
CID 86046283

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid?
The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid (CID 141074392) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid.
What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid?
The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(OCC(=O)O)C(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid?
The InChIKey is RXLPYYOYLFHVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-3-4-5-6-7-8-9-10-11-15-22-31-30(35)28-20-18-26(19-21-28)23-32(36-24-29(33)34)25(2)27-16-13-12-14-17-27/h12-14,16-21,25H,3-11,15,22-24H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid?
2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid has a molecular weight of 496.69 g/mol, XLogP of 6.92, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid is sourced from PubChem (CID 141074392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).