(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

About (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 137391451) has the molecular formula C26H24Cl2NO7PS and a molecular weight of 596.43 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID	137391451
Molecular Formula	C26H24Cl2NO7PS
Molecular Weight	596.43 g/mol
Exact Mass	595.04
IUPAC Name	(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILES	CP(=O)(/C=C/c1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc(O)cc1
InChI	InChI=1S/C26H24Cl2NO7PS/c1-37(34,19-8-6-18(30)7-9-19)11-10-17-13-21(27)24(22(28)14-17)25(31)29-23(26(32)33)15-16-4-3-5-20(12-16)38(2,35)36/h3-14,23,30H,15H2,1-2H3,(H,29,31)(H,32,33)/b11-10+/t23-,37?/m0/s1
InChIKey	LBDCUIPVKUIUJW-YEDITNTDSA-N
XLogP	4.82
TPSA	137.84 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 137391451) is (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CP(=O)(/C=C/c1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc(O)cc1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is LBDCUIPVKUIUJW-YEDITNTDSA-N. The full InChI is InChI=1S/C26H24Cl2NO7PS/c1-37(34,19-8-6-18(30)7-9-19)11-10-17-13-21(27)24(22(28)14-17)25(31)29-23(26(32)33)15-16-4-3-5-20(12-16)38(2,35)36/h3-14,23,30H,15H2,1-2H3,(H,29,31)(H,32,33)/b11-10+/t23-,37?/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 596.43 g/mol, XLogP of 4.82, 9 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-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 137391451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).