(2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid

C28H28Cl2NO6PS — CID 146501644

About (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 146501644) has the molecular formula C28H28Cl2NO6PS and a molecular weight of 608.48 g/mol. Its IUPAC name is (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 146501644
• Molecular Formula: C28H28Cl2NO6PS
• Molecular Weight: 608.48 g/mol
• Exact Mass: 607.08
• IUPAC Name: (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CC(c1cc(Cl)c(CN[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)P(C)(=O)c1ccc2ccoc2c1
• InChI: InChI=1S/C28H28Cl2NO6PS/c1-17(38(2,34)21-8-7-19-9-10-37-27(19)15-21)20-13-24(29)23(25(30)14-20)16-31-26(28(32)33)12-18-5-4-6-22(11-18)39(3,35)36/h4-11,13-15,17,26,31H,12,16H2,1-3H3,(H,32,33)/t17?,26-,38?/m0/s1
• InChIKey: KNNNZIYGRDJLBT-HFKAGCDPSA-N
• XLogP: 6.31
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 146501644) is (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid is CC(c1cc(Cl)c(CN[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)P(C)(=O)c1ccc2ccoc2c1.

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

The InChIKey is KNNNZIYGRDJLBT-HFKAGCDPSA-N. The full InChI is InChI=1S/C28H28Cl2NO6PS/c1-17(38(2,34)21-8-7-19-9-10-37-27(19)15-21)20-13-24(29)23(25(30)14-20)16-31-26(28(32)33)12-18-5-4-6-22(11-18)39(3,35)36/h4-11,13-15,17,26,31H,12,16H2,1-3H3,(H,32,33)/t17?,26-,38?/m0/s1.

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

(2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 608.48 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 146501644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).