(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid

C20H17F2NO6S — CID 44516578

IUPAC(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)C(=O)O
InChIInChI=1S/C20H17F2NO6S/c1-10(24)23-17(19(26)27)9-30-20(28)15-7-12(3-6-18(15)29-11(2)25)14-5-4-13(21)8-16(14)22/h3-8,17H,9H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
InChIKeyUVKOLJZPAPGASA-KRWDZBQOSA-N
MW437.42 g/mol
LogP3.02
Rot. Bonds7

About (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid (PubChem CID 44516578) has the molecular formula C20H17F2NO6S and a molecular weight of 437.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid
PubChem CID44516578
Molecular FormulaC20H17F2NO6S
Molecular Weight437.42 g/mol
Exact Mass437.07
IUPAC Name(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)C(=O)O
InChIInChI=1S/C20H17F2NO6S/c1-10(24)23-17(19(26)27)9-30-20(28)15-7-12(3-6-18(15)29-11(2)25)14-5-4-13(21)8-16(14)22/h3-8,17H,9H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
InChIKeyUVKOLJZPAPGASA-KRWDZBQOSA-N
XLogP3.02
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid (CID 44516578) is (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid?
The InChIKey is UVKOLJZPAPGASA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17F2NO6S/c1-10(24)23-17(19(26)27)9-30-20(28)15-7-12(3-6-18(15)29-11(2)25)14-5-4-13(21)8-16(14)22/h3-8,17H,9H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid has a molecular weight of 437.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoic acid is sourced from PubChem (CID 44516578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).