3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

C37H40N2O6 — CID 69427873

About 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427873) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69427873
• Molecular Formula: C37H40N2O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.29
• IUPAC Name: 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2)ccc1OC
• InChI: InChI=1S/C37H40N2O6/c1-5-45-34-24-27(16-19-33(34)44-4)20-22-39(23-21-35(40)41)37(43)32-13-9-7-11-30(32)29-10-6-8-12-31(29)36(42)38-26(3)28-17-14-25(2)15-18-28/h6-19,24,26H,5,20-23H2,1-4H3,(H,38,42)(H,40,41)/t26-/m1/s1
• InChIKey: UMSZSOSIZFFJCV-AREMUKBSSA-N
• XLogP: 6.72
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69427873) is 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1cc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](C)c2ccc(C)cc2)ccc1OC.

What is the InChIKey of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is UMSZSOSIZFFJCV-AREMUKBSSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-5-45-34-24-27(16-19-33(34)44-4)20-22-39(23-21-35(40)41)37(43)32-13-9-7-11-30(32)29-10-6-8-12-31(29)36(42)38-26(3)28-17-14-25(2)15-18-28/h6-19,24,26H,5,20-23H2,1-4H3,(H,38,42)(H,40,41)/t26-/m1/s1.

What are the key properties of 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 6.72, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).