(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

C27H25NO6 — CID 70651785

About (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70651785) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• PubChem CID: 70651785
• Molecular Formula: C27H25NO6
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.17
• IUPAC Name: (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• SMILES: CCOc1ccccc1-c1ccc(C[C@H](NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1
• InChI: InChI=1S/C27H25NO6/c1-3-33-24-7-5-4-6-21(24)18-10-8-17(9-11-18)14-22(27(30)31)28-26(29)25-16-19-15-20(32-2)12-13-23(19)34-25/h4-13,15-16,22H,3,14H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: AEBKBQWHZWKTSX-QFIPXVFZSA-N
• XLogP: 4.93
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70651785) is (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is CCOc1ccccc1-c1ccc(C[C@H](NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

The InChIKey is AEBKBQWHZWKTSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25NO6/c1-3-33-24-7-5-4-6-21(24)18-10-8-17(9-11-18)14-22(27(30)31)28-26(29)25-16-19-15-20(32-2)12-13-23(19)34-25/h4-13,15-16,22H,3,14H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1.

What are the key properties of (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?

(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70651785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).