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

C20H19F2NO5S — CID 44516576

IUPACethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O
InChIInChI=1S/C20H19F2NO5S/c1-3-28-19(26)17(23-11(2)24)10-29-20(27)15-8-12(4-7-18(15)25)14-6-5-13(21)9-16(14)22/h4-9,17,25H,3,10H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDAPCGHXDESAWDC-KRWDZBQOSA-N
MW423.44 g/mol
LogP3.28
Rot. Bonds7

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

ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate (PubChem CID 44516576) has the molecular formula C20H19F2NO5S and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
PubChem CID44516576
Molecular FormulaC20H19F2NO5S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Nameethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O
InChIInChI=1S/C20H19F2NO5S/c1-3-28-19(26)17(23-11(2)24)10-29-20(27)15-8-12(4-7-18(15)25)14-6-5-13(21)9-16(14)22/h4-9,17,25H,3,10H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyDAPCGHXDESAWDC-KRWDZBQOSA-N
XLogP3.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate (CID 44516576) is ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate is CCOC(=O)[C@H](CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1O)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
The InChIKey is DAPCGHXDESAWDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F2NO5S/c1-3-28-19(26)17(23-11(2)24)10-29-20(27)15-8-12(4-7-18(15)25)14-6-5-13(21)9-16(14)22/h4-9,17,25H,3,10H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate?
ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate has a molecular weight of 423.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoate is sourced from PubChem (CID 44516576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).