2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid

C30H47F3N2O4 — CID 142684599

IUPAC2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CCCCC(CC)C(F)(F)F)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H47F3N2O4/c1-3-5-6-7-8-9-10-11-12-14-21-34-27(36)25-19-17-24(18-20-25)23-35(28(37)29(38)39)22-15-13-16-26(4-2)30(31,32)33/h17-20,26H,3-16,21-23H2,1-2H3,(H,34,36)(H,38,39)
InChIKeyMXQFQZWQGGTMLQ-UHFFFAOYSA-N
MW556.71 g/mol
LogP7.51
Rot. Bonds20

About 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid (PubChem CID 142684599) has the molecular formula C30H47F3N2O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
PubChem CID142684599
Molecular FormulaC30H47F3N2O4
Molecular Weight556.71 g/mol
Exact Mass556.35
IUPAC Name2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CCCCC(CC)C(F)(F)F)C(=O)C(=O)O)cc1
InChIInChI=1S/C30H47F3N2O4/c1-3-5-6-7-8-9-10-11-12-14-21-34-27(36)25-19-17-24(18-20-25)23-35(28(37)29(38)39)22-15-13-16-26(4-2)30(31,32)33/h17-20,26H,3-16,21-23H2,1-2H3,(H,34,36)(H,38,39)
InChIKeyMXQFQZWQGGTMLQ-UHFFFAOYSA-N
XLogP7.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 57.51
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-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
2-[1-benzothiophen-3-ylmethyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185444
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
CID 131885807
CID 131885807
4-hexyl-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 173258469
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
2-[[3-(dodecylcarbamoyl)phenyl]methyl-[(4-phenoxyphenyl)methyl]amino]-2-oxoacetic acid
CID 11398984
4-(chloromethyl)-N-hexylbenzamide
CID 43168029

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid (CID 142684599) is 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(CCCCC(CC)C(F)(F)F)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid?
The InChIKey is MXQFQZWQGGTMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F3N2O4/c1-3-5-6-7-8-9-10-11-12-14-21-34-27(36)25-19-17-24(18-20-25)23-35(28(37)29(38)39)22-15-13-16-26(4-2)30(31,32)33/h17-20,26H,3-16,21-23H2,1-2H3,(H,34,36)(H,38,39).
What are the key properties of 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid?
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid has a molecular weight of 556.71 g/mol, XLogP of 7.51, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[5-(trifluoromethyl)heptyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 142684599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).