(2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C28H26Cl2NO8PS — CID 137391291

About (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 137391291) has the molecular formula C28H26Cl2NO8PS and a molecular weight of 638.46 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 137391291
• Molecular Formula: C28H26Cl2NO8PS
• Molecular Weight: 638.46 g/mol
• Exact Mass: 637.05
• IUPAC Name: (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CP(=O)(CC(O)c1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc2ccoc2c1
• InChI: InChI=1S/C28H26Cl2NO8PS/c1-40(36,19-7-6-17-8-9-39-25(17)14-19)15-24(32)18-12-21(29)26(22(30)13-18)27(33)31-23(28(34)35)11-16-4-3-5-20(10-16)41(2,37)38/h3-10,12-14,23-24,32H,11,15H2,1-2H3,(H,31,33)(H,34,35)/t23-,24?,40?/m0/s1
• InChIKey: NKSJFRMHCYKCMG-DEYJQDDSSA-N
• XLogP: 4.92
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.46
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 137391291) is (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CP(=O)(CC(O)c1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc2ccoc2c1.

What is the InChIKey of (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is NKSJFRMHCYKCMG-DEYJQDDSSA-N. The full InChI is InChI=1S/C28H26Cl2NO8PS/c1-40(36,19-7-6-17-8-9-39-25(17)14-19)15-24(32)18-12-21(29)26(22(30)13-18)27(33)31-23(28(34)35)11-16-4-3-5-20(10-16)41(2,37)38/h3-10,12-14,23-24,32H,11,15H2,1-2H3,(H,31,33)(H,34,35)/t23-,24?,40?/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 638.46 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 137391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).