3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid

C37H34N2O4 — CID 69430244

IUPAC3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C37H34N2O4/c1-26(27-13-4-3-5-14-27)25-39(24-23-35(40)41)37(43)33-21-11-9-19-31(33)30-18-8-10-20-32(30)36(42)38(2)34-22-12-16-28-15-6-7-17-29(28)34/h3-22,26H,23-25H2,1-2H3,(H,40,41)
InChIKeyIVZCIFYGTVKVHQ-UHFFFAOYSA-N
MW570.69 g/mol
LogP7.50
Rot. Bonds10

About 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid

3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid (PubChem CID 69430244) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
PubChem CID69430244
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Name3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C37H34N2O4/c1-26(27-13-4-3-5-14-27)25-39(24-23-35(40)41)37(43)33-21-11-9-19-31(33)30-18-8-10-20-32(30)36(42)38(2)34-22-12-16-28-15-6-7-17-29(28)34/h3-22,26H,23-25H2,1-2H3,(H,40,41)
InChIKeyIVZCIFYGTVKVHQ-UHFFFAOYSA-N
XLogP7.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
CID 69429392
3-[[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid
CID 69430275
3-[2-(1H-indol-3-yl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69431412
3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430191
3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69433573
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69429255
3-[2-phenylpropyl-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427382
1,3-dimethyl-1-naphthalen-1-yl-3-[(1S)-1-phenylethyl]urea
CID 102087616
N-methyl-N-naphthalen-1-ylbenzamide
CID 47382605
3-[2-hydroxypropyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324912
3-[2-(2,3-dimethoxyphenyl)ethyl-[2-[2-(1-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69429290
1,3-dimethyl-1-naphthalen-1-yl-3-phenylurea
CID 11403549

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid (CID 69430244) is 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid is CC(CN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
The InChIKey is IVZCIFYGTVKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-26(27-13-4-3-5-14-27)25-39(24-23-35(40)41)37(43)33-21-11-9-19-31(33)30-18-8-10-20-32(30)36(42)38(2)34-22-12-16-28-15-6-7-17-29(28)34/h3-22,26H,23-25H2,1-2H3,(H,40,41).
What are the key properties of 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid?
3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid has a molecular weight of 570.69 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]-(2-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 69430244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).