2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

C31H43ClN2O4 — CID 67186890

IUPAC2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC(C)c2ccc(Cl)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H43ClN2O4/c1-3-4-5-6-7-8-9-10-11-12-21-33-29(35)27-15-13-25(14-16-27)23-34(30(36)31(37)38)22-24(2)26-17-19-28(32)20-18-26/h13-20,24H,3-12,21-23H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyFUYVKUSDXKAPNU-UHFFFAOYSA-N
MW543.15 g/mol
LogP7.21
Rot. Bonds17

About 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67186890) has the molecular formula C31H43ClN2O4 and a molecular weight of 543.15 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67186890
Molecular FormulaC31H43ClN2O4
Molecular Weight543.15 g/mol
Exact Mass542.29
IUPAC Name2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC(C)c2ccc(Cl)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H43ClN2O4/c1-3-4-5-6-7-8-9-10-11-12-21-33-29(35)27-15-13-25(14-16-27)23-34(30(36)31(37)38)22-24(2)26-17-19-28(32)20-18-26/h13-20,24H,3-12,21-23H2,1-2H3,(H,33,35)(H,37,38)
InChIKeyFUYVKUSDXKAPNU-UHFFFAOYSA-N
XLogP7.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.15
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
CID 142684599
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
2-[[4-(dodecylcarbamoyl)phenyl]methyl-(1-phenylethyl)amino]oxyacetic acid
CID 141074392
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67186890) is 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(CC(C)c2ccc(Cl)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is FUYVKUSDXKAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O4/c1-3-4-5-6-7-8-9-10-11-12-21-33-29(35)27-15-13-25(14-16-27)23-34(30(36)31(37)38)22-24(2)26-17-19-28(32)20-18-26/h13-20,24H,3-12,21-23H2,1-2H3,(H,33,35)(H,37,38).
What are the key properties of 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 543.15 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67186890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).