2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid

C27H38N2O4S — CID 10311105

IUPAC2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccsc2)C(=O)C(=O)O)c1
InChIInChI=1S/C27H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-16-28-25(30)24-14-12-13-22(18-24)19-29(26(31)27(32)33)20-23-15-17-34-21-23/h12-15,17-18,21H,2-11,16,19-20H2,1H3,(H,28,30)(H,32,33)
InChIKeySOFXZVKGOXYICM-UHFFFAOYSA-N
MW486.68 g/mol
LogP6.01
Rot. Bonds16

About 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid

2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid (PubChem CID 10311105) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
PubChem CID10311105
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccsc2)C(=O)C(=O)O)c1
InChIInChI=1S/C27H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-16-28-25(30)24-14-12-13-22(18-24)19-29(26(31)27(32)33)20-23-15-17-34-21-23/h12-15,17-18,21H,2-11,16,19-20H2,1H3,(H,28,30)(H,32,33)
InChIKeySOFXZVKGOXYICM-UHFFFAOYSA-N
XLogP6.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[1,3-benzodioxol-5-ylmethyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11307005
2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 123830801
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
2-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 69003349
2-[[4-(dodecylcarbamoyl)phenyl]methyl-(2-phenyl-1-thiophen-3-ylethyl)amino]-2-oxoacetic acid
CID 90874357
3-hydroxy-N-octylbenzamide
CID 115568584
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
ethyl 2-[benzyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]oxyacetate
CID 141074482
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid (CID 10311105) is 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1cccc(CN(Cc2ccsc2)C(=O)C(=O)O)c1.
What is the InChIKey of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid?
The InChIKey is SOFXZVKGOXYICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-16-28-25(30)24-14-12-13-22(18-24)19-29(26(31)27(32)33)20-23-15-17-34-21-23/h12-15,17-18,21H,2-11,16,19-20H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid?
2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid has a molecular weight of 486.68 g/mol, XLogP of 6.01, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 10311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).