3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

C34H33FN2O6 — CID 69428437

IUPAC3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2F)cc(OC)c1
InChIInChI=1S/C34H33FN2O6/c1-42-25-19-23(20-26(21-25)43-2)15-17-37(18-16-32(38)39)34(41)30-13-7-5-11-28(30)27-10-4-6-12-29(27)33(40)36-22-24-9-3-8-14-31(24)35/h3-14,19-21H,15-18,22H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyODEROHASALPLKZ-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.60
Rot. Bonds13

About 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428437) has the molecular formula C34H33FN2O6 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID69428437
Molecular FormulaC34H33FN2O6
Molecular Weight584.64 g/mol
Exact Mass584.23
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2F)cc(OC)c1
InChIInChI=1S/C34H33FN2O6/c1-42-25-19-23(20-26(21-25)43-2)15-17-37(18-16-32(38)39)34(41)30-13-7-5-11-28(30)27-10-4-6-12-29(27)33(40)36-22-24-9-3-8-14-31(24)35/h3-14,19-21H,15-18,22H2,1-2H3,(H,36,40)(H,38,39)
InChIKeyODEROHASALPLKZ-UHFFFAOYSA-N
XLogP5.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69434197
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid
CID 69427892
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426125
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430389
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-sulfamoylphenyl)ethyl]amino]propanoic acid
CID 69429045
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431432
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69432834
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69428483
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427764

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428437) is 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccccc2F)cc(OC)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is ODEROHASALPLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O6/c1-42-25-19-23(20-26(21-25)43-2)15-17-37(18-16-32(38)39)34(41)30-13-7-5-11-28(30)27-10-4-6-12-29(27)33(40)36-22-24-9-3-8-14-31(24)35/h3-14,19-21H,15-18,22H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 584.64 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).