2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid

C20H17F2NO7S — CID 76518308

IUPAC2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C20H17F2NO7S/c1-10(24)23-16(18(25)26)9-31-20(28)30-17-6-3-11(7-14(17)19(27)29-2)13-5-4-12(21)8-15(13)22/h3-8,16H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMXMSQKXTLVPGJR-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.24
Rot. Bonds7

About 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid

2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (PubChem CID 76518308) has the molecular formula C20H17F2NO7S and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
PubChem CID76518308
Molecular FormulaC20H17F2NO7S
Molecular Weight453.42 g/mol
Exact Mass453.07
IUPAC Name2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
SMILESCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C20H17F2NO7S/c1-10(24)23-16(18(25)26)9-31-20(28)30-17-6-3-11(7-14(17)19(27)29-2)13-5-4-12(21)8-15(13)22/h3-8,16H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyMXMSQKXTLVPGJR-UHFFFAOYSA-N
XLogP3.24
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid (CID 76518308) is 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)SCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
The InChIKey is MXMSQKXTLVPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO7S/c1-10(24)23-16(18(25)26)9-31-20(28)30-17-6-3-11(7-14(17)19(27)29-2)13-5-4-12(21)8-15(13)22/h3-8,16H,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid?
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid has a molecular weight of 453.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid is sourced from PubChem (CID 76518308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).