2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid

C36H43F3N2O5 — CID 67187543

IUPAC2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(-c2ccc(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C36H43F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-23-40-33(42)31-21-19-30(20-22-31)29-17-15-27(16-18-29)25-41(34(43)35(44)45)26-28-13-12-14-32(24-28)46-36(37,38)39/h12-22,24H,2-11,23,25-26H2,1H3,(H,40,42)(H,44,45)
InChIKeyMMLRKABZYSLRRY-UHFFFAOYSA-N
MW640.74 g/mol
LogP8.52
Rot. Bonds18

About 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67187543) has the molecular formula C36H43F3N2O5 and a molecular weight of 640.74 g/mol. Its IUPAC name is 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID67187543
Molecular FormulaC36H43F3N2O5
Molecular Weight640.74 g/mol
Exact Mass640.31
IUPAC Name2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(-c2ccc(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C36H43F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-23-40-33(42)31-21-19-30(20-22-31)29-17-15-27(16-18-29)25-41(34(43)35(44)45)26-28-13-12-14-32(24-28)46-36(37,38)39/h12-22,24H,2-11,23,25-26H2,1H3,(H,40,42)(H,44,45)
InChIKeyMMLRKABZYSLRRY-UHFFFAOYSA-N
XLogP8.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 58.52
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-[[2-bromo-4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 69003349
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
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-[[3-(dodecylcarbamoyl)phenyl]methyl-(thiophen-3-ylmethyl)amino]-2-oxoacetic acid
CID 10311105
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
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid (CID 67187543) is 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(-c2ccc(CN(Cc3cccc(OC(F)(F)F)c3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is MMLRKABZYSLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N2O5/c1-2-3-4-5-6-7-8-9-10-11-23-40-33(42)31-21-19-30(20-22-31)29-17-15-27(16-18-29)25-41(34(43)35(44)45)26-28-13-12-14-32(24-28)46-36(37,38)39/h12-22,24H,2-11,23,25-26H2,1H3,(H,40,42)(H,44,45).
What are the key properties of 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 640.74 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).