1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate

C16H19F2NO4S — CID 132851243

IUPAC1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
SMILESCOC(=O)C(N)(CCSC)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO4S/c1-22-15(21)16(19,8-9-24-2)13(18)12(17)14(20)23-10-11-6-4-3-5-7-11/h3-7H,8-10,19H2,1-2H3/b13-12+
InChIKeyBHSUZESVJRSYAT-OUKQBFOZSA-N
MW359.39 g/mol
LogP2.50
Rot. Bonds8

About 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate

1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate (PubChem CID 132851243) has the molecular formula C16H19F2NO4S and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
PubChem CID132851243
Molecular FormulaC16H19F2NO4S
Molecular Weight359.39 g/mol
Exact Mass359.10
IUPAC Name1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
SMILESCOC(=O)C(N)(CCSC)/C(F)=C(\F)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19F2NO4S/c1-22-15(21)16(19,8-9-24-2)13(18)12(17)14(20)23-10-11-6-4-3-5-7-11/h3-7H,8-10,19H2,1-2H3/b13-12+
InChIKeyBHSUZESVJRSYAT-OUKQBFOZSA-N
XLogP2.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate (CID 132851243) is 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate is COC(=O)C(N)(CCSC)/C(F)=C(\F)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate?
The InChIKey is BHSUZESVJRSYAT-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H19F2NO4S/c1-22-15(21)16(19,8-9-24-2)13(18)12(17)14(20)23-10-11-6-4-3-5-7-11/h3-7H,8-10,19H2,1-2H3/b13-12+.
What are the key properties of 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate?
1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate has a molecular weight of 359.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate is sourced from PubChem (CID 132851243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).