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

C26H22N2O6 — CID 70652418

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

(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70652418) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• PubChem CID: 70652418
• Molecular Formula: C26H22N2O6
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.15
• IUPAC Name: (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
• SMILES: COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4cccc(C(N)=O)c4)cc3)C(=O)O)cc2c1
• InChI: InChI=1S/C26H22N2O6/c1-33-20-9-10-22-19(13-20)14-23(34-22)25(30)28-21(26(31)32)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)24(27)29/h2-10,12-14,21H,11H2,1H3,(H2,27,29)(H,28,30)(H,31,32)/t21-/m0/s1
• InChIKey: HNFFYGNQBNZLSY-NRFANRHFSA-N
• XLogP: 3.63
• TPSA: 131.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70652418) is (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)N[C@@H](Cc3ccc(-c4cccc(C(N)=O)c4)cc3)C(=O)O)cc2c1.

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

The InChIKey is HNFFYGNQBNZLSY-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-20-9-10-22-19(13-20)14-23(34-22)25(30)28-21(26(31)32)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)24(27)29/h2-10,12-14,21H,11H2,1H3,(H2,27,29)(H,28,30)(H,31,32)/t21-/m0/s1.

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

(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 458.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70652418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).