(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C26H26Cl2NO8PS — CID 146551160

About (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 146551160) has the molecular formula C26H26Cl2NO8PS and a molecular weight of 614.44 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 146551160
• Molecular Formula: C26H26Cl2NO8PS
• Molecular Weight: 614.44 g/mol
• Exact Mass: 613.05
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: COc1cccc(P(=O)(O)CCc2cc(Cl)c(C(=O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)O)c(Cl)c2)c1
• InChI: InChI=1S/C26H26Cl2NO8PS/c1-37-18-6-4-7-19(15-18)38(33,34)10-9-17-12-21(27)24(22(28)13-17)25(30)29-23(26(31)32)14-16-5-3-8-20(11-16)39(2,35)36/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
• InChIKey: IZJLGBUXEVMFPS-QHCPKHFHSA-N
• XLogP: 3.97
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 146551160) is (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is COc1cccc(P(=O)(O)CCc2cc(Cl)c(C(=O)N[C@@H](Cc3cccc(S(C)(=O)=O)c3)C(=O)O)c(Cl)c2)c1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is IZJLGBUXEVMFPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26Cl2NO8PS/c1-37-18-6-4-7-19(15-18)38(33,34)10-9-17-12-21(27)24(22(28)13-17)25(30)29-23(26(31)32)14-16-5-3-8-20(11-16)39(2,35)36/h3-8,11-13,15,23H,9-10,14H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 614.44 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 146551160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).