(2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid

C32H26ClNO5 — CID 91173645

About (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid

(2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid (PubChem CID 91173645) has the molecular formula C32H26ClNO5 and a molecular weight of 540.02 g/mol. Its IUPAC name is (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid
• PubChem CID: 91173645
• Molecular Formula: C32H26ClNO5
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.15
• IUPAC Name: (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid
• SMILES: Cc1cccc(Cc2cc(O)ccc2C[C@H](NC(=O)c2cc3ccc(-c4ccc(Cl)cc4)cc3o2)C(=O)O)c1
• InChI: InChI=1S/C32H26ClNO5/c1-19-3-2-4-20(13-19)14-25-15-27(35)12-9-22(25)16-28(32(37)38)34-31(36)30-18-24-6-5-23(17-29(24)39-30)21-7-10-26(33)11-8-21/h2-13,15,17-18,28,35H,14,16H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1
• InChIKey: TWPAOJXBUCFLHJ-NDEPHWFRSA-N
• XLogP: 6.78
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid (CID 91173645) is (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid is Cc1cccc(Cc2cc(O)ccc2C[C@H](NC(=O)c2cc3ccc(-c4ccc(Cl)cc4)cc3o2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid?

The InChIKey is TWPAOJXBUCFLHJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H26ClNO5/c1-19-3-2-4-20(13-19)14-25-15-27(35)12-9-22(25)16-28(32(37)38)34-31(36)30-18-24-6-5-23(17-29(24)39-30)21-7-10-26(33)11-8-21/h2-13,15,17-18,28,35H,14,16H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1.

What are the key properties of (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid?

(2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 540.02 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 91173645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).