2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid

C36H46N2O4 — CID 67190618

IUPAC2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNC(=O)C(=O)O)c(C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-17-24-37-34(39)30-22-23-31(27-38-35(40)36(41)42)33(26-30)32(29-20-15-12-16-21-29)25-28-18-13-11-14-19-28/h11-16,18-23,26,32H,2-10,17,24-25,27H2,1H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyMENVXLMYQKKCTH-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.41
Rot. Bonds18

About 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid

2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid (PubChem CID 67190618) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
PubChem CID67190618
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CNC(=O)C(=O)O)c(C(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-17-24-37-34(39)30-22-23-31(27-38-35(40)36(41)42)33(26-30)32(29-20-15-12-16-21-29)25-28-18-13-11-14-19-28/h11-16,18-23,26,32H,2-10,17,24-25,27H2,1H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyMENVXLMYQKKCTH-UHFFFAOYSA-N
XLogP7.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.41
H-Bond Donors ≤ 53
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-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 67186704
2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
CID 67187288
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-octadecylnaphthalene-2-carboxamide
CID 20549010
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-hexyl-3,4-dimethylbenzamide
CID 4523484
CID 131885807
CID 131885807
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
3,4-diamino-N-dodecylbenzamide
CID 22411166
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid (CID 67190618) is 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CNC(=O)C(=O)O)c(C(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid?
The InChIKey is MENVXLMYQKKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-2-3-4-5-6-7-8-9-10-17-24-37-34(39)30-22-23-31(27-38-35(40)36(41)42)33(26-30)32(29-20-15-12-16-21-29)25-28-18-13-11-14-19-28/h11-16,18-23,26,32H,2-10,17,24-25,27H2,1H3,(H,37,39)(H,38,40)(H,41,42).
What are the key properties of 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid?
2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid has a molecular weight of 570.77 g/mol, XLogP of 7.41, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 67190618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).