3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

C35H36N2O5 — CID 69431432

IUPAC3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C35H36N2O5/c1-2-42-28-14-10-13-27(25-28)20-23-37(24-21-33(38)39)35(41)32-18-9-7-16-30(32)29-15-6-8-17-31(29)34(40)36-22-19-26-11-4-3-5-12-26/h3-18,25H,2,19-24H2,1H3,(H,36,40)(H,38,39)
InChIKeyLZMINWRQBBPCPA-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.88
Rot. Bonds14

About 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 69431432) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID69431432
Molecular FormulaC35H36N2O5
Molecular Weight564.68 g/mol
Exact Mass564.26
IUPAC Name3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
SMILESCCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C35H36N2O5/c1-2-42-28-14-10-13-27(25-28)20-23-37(24-21-33(38)39)35(41)32-18-9-7-16-30(32)29-15-6-8-17-31(29)34(40)36-22-19-26-11-4-3-5-12-26/h3-18,25H,2,19-24H2,1H3,(H,36,40)(H,38,39)
InChIKeyLZMINWRQBBPCPA-UHFFFAOYSA-N
XLogP5.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427223
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[methyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69433687
ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
CID 69441599
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]benzoyl]amino]propanoic acid
CID 69426141
3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430389
3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69428483
3-[2-(3-ethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122007192
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427788
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-(3,5-dimethoxyphenyl)ethyl-[2-[2-[(2-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428437
3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69426104

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid (CID 69431432) is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is LZMINWRQBBPCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-2-42-28-14-10-13-27(25-28)20-23-37(24-21-33(38)39)35(41)32-18-9-7-16-30(32)29-15-6-8-17-31(29)34(40)36-22-19-26-11-4-3-5-12-26/h3-18,25H,2,19-24H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid?
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 5.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69431432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).