(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C26H19Cl2F2NO6S — CID 118201112

About (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 118201112) has the molecular formula C26H19Cl2F2NO6S and a molecular weight of 582.41 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 118201112
• Molecular Formula: C26H19Cl2F2NO6S
• Molecular Weight: 582.41 g/mol
• Exact Mass: 581.03
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)/C=C/c3c(F)cccc3F)cc2Cl)C(=O)O)c1
• InChI: InChI=1S/C26H19Cl2F2NO6S/c1-38(36,37)16-5-2-4-14(10-16)11-22(26(34)35)31-25(33)24-18(27)12-15(13-19(24)28)23(32)9-8-17-20(29)6-3-7-21(17)30/h2-10,12-13,22H,11H2,1H3,(H,31,33)(H,34,35)/b9-8+/t22-/m0/s1
• InChIKey: LIBPNGYPTXHTHP-UVIRAJKCSA-N
• XLogP: 5.00
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 118201112) is (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc(C(=O)/C=C/c3c(F)cccc3F)cc2Cl)C(=O)O)c1.

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

The InChIKey is LIBPNGYPTXHTHP-UVIRAJKCSA-N. The full InChI is InChI=1S/C26H19Cl2F2NO6S/c1-38(36,37)16-5-2-4-14(10-16)11-22(26(34)35)31-25(33)24-18(27)12-15(13-19(24)28)23(32)9-8-17-20(29)6-3-7-21(17)30/h2-10,12-13,22H,11H2,1H3,(H,31,33)(H,34,35)/b9-8+/t22-/m0/s1.

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

(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 582.41 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 118201112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).