3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

C35H36N2O6 — CID 69427764

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(C)c2)cc1OC
InChIInChI=1S/C35H36N2O6/c1-24-9-8-10-26(21-24)23-36-34(40)29-13-6-4-11-27(29)28-12-5-7-14-30(28)35(41)37(20-18-33(38)39)19-17-25-15-16-31(42-2)32(22-25)43-3/h4-16,21-22H,17-20,23H2,1-3H3,(H,36,40)(H,38,39)
InChIKeyRMEBHXWQGCWNTD-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.77
Rot. Bonds13

About 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427764) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
PubChem CID69427764
Molecular FormulaC35H36N2O6
Molecular Weight580.68 g/mol
Exact Mass580.26
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(C)c2)cc1OC
InChIInChI=1S/C35H36N2O6/c1-24-9-8-10-26(21-24)23-36-34(40)29-13-6-4-11-27(29)28-12-5-7-14-30(28)35(41)37(20-18-33(38)39)19-17-25-15-16-31(42-2)32(22-25)43-3/h4-16,21-22H,17-20,23H2,1-3H3,(H,36,40)(H,38,39)
InChIKeyRMEBHXWQGCWNTD-UHFFFAOYSA-N
XLogP5.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427568
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3,4-dimethoxyphenyl)ethyl]amino]propanoic acid
CID 69427892
3-[[2-[2-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430389
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69429255
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-(prop-2-enylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69427788
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69426104
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427873
3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430457

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69427764) is 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is COc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(C)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is RMEBHXWQGCWNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-24-9-8-10-26(21-24)23-36-34(40)29-13-6-4-11-27(29)28-12-5-7-14-30(28)35(41)37(20-18-33(38)39)19-17-25-15-16-31(42-2)32(22-25)43-3/h4-16,21-22H,17-20,23H2,1-3H3,(H,36,40)(H,38,39).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 580.68 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).