3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C28H27ClF2N2O7S — CID 134266053

About 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 134266053) has the molecular formula C28H27ClF2N2O7S and a molecular weight of 609.05 g/mol. Its IUPAC name is 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 134266053
• Molecular Formula: C28H27ClF2N2O7S
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.12
• IUPAC Name: 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: Cc1cnc(OCCO)c(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4c(Cl)cccc4C(F)F)cc32)c1
• InChI: InChI=1S/C28H27ClF2N2O7S/c1-17-13-25(28(32-15-17)39-12-11-34)41(37,38)33-16-19(7-10-26(35)36)40-24-9-6-18(14-23(24)33)5-8-20-21(27(30)31)3-2-4-22(20)29/h2-6,8-9,13-15,19,27,34H,7,10-12,16H2,1H3,(H,35,36)/b8-5+/t19-/m0/s1
• InChIKey: LRVJXUYINPIRIR-MEQKGCOVSA-N
• XLogP: 5.34
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 134266053) is 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cnc(OCCO)c(S(=O)(=O)N2C[C@H](CCC(=O)O)Oc3ccc(/C=C/c4c(Cl)cccc4C(F)F)cc32)c1.

What is the InChIKey of 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is LRVJXUYINPIRIR-MEQKGCOVSA-N. The full InChI is InChI=1S/C28H27ClF2N2O7S/c1-17-13-25(28(32-15-17)39-12-11-34)41(37,38)33-16-19(7-10-26(35)36)40-24-9-6-18(14-23(24)33)5-8-20-21(27(30)31)3-2-4-22(20)29/h2-6,8-9,13-15,19,27,34H,7,10-12,16H2,1H3,(H,35,36)/b8-5+/t19-/m0/s1.

What are the key properties of 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 609.05 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[(E)-2-[2-chloro-6-(difluoromethyl)phenyl]ethenyl]-4-[[2-(2-hydroxyethoxy)-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 134266053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).