methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate

C19H17F2NO5S — CID 44516577

IUPACmethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O
InChIInChI=1S/C19H17F2NO5S/c1-10(23)22-16(18(25)27-2)9-28-19(26)14-7-11(3-6-17(14)24)13-5-4-12(20)8-15(13)21/h3-8,16,24H,9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyNNLLQWZAKQGVFV-INIZCTEOSA-N
MW409.41 g/mol
LogP2.89
Rot. Bonds6

About methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate (PubChem CID 44516577) has the molecular formula C19H17F2NO5S and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
PubChem CID44516577
Molecular FormulaC19H17F2NO5S
Molecular Weight409.41 g/mol
Exact Mass409.08
IUPAC Namemethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O
InChIInChI=1S/C19H17F2NO5S/c1-10(23)22-16(18(25)27-2)9-28-19(26)14-7-11(3-6-17(14)24)13-5-4-12(20)8-15(13)21/h3-8,16,24H,9H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyNNLLQWZAKQGVFV-INIZCTEOSA-N
XLogP2.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate (CID 44516577) is methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate is COC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The InChIKey is NNLLQWZAKQGVFV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F2NO5S/c1-10(23)22-16(18(25)27-2)9-28-19(26)14-7-11(3-6-17(14)24)13-5-4-12(20)8-15(13)21/h3-8,16,24H,9H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate has a molecular weight of 409.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate is sourced from PubChem (CID 44516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).