ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate

C21H20F2N2O5S — CID 142773715

IUPACethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Oc2cc(F)c(CC3SC(=O)NC3=O)c(F)c2)cc1
InChIInChI=1S/C21H20F2N2O5S/c1-2-29-20(27)17(24)7-11-3-5-12(6-4-11)30-13-8-15(22)14(16(23)9-13)10-18-19(26)25-21(28)31-18/h3-6,8-9,17-18H,2,7,10,24H2,1H3,(H,25,26,28)
InChIKeyGFNFBEZPVIVAHM-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate

ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate (PubChem CID 142773715) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
PubChem CID142773715
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Nameethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(Oc2cc(F)c(CC3SC(=O)NC3=O)c(F)c2)cc1
InChIInChI=1S/C21H20F2N2O5S/c1-2-29-20(27)17(24)7-11-3-5-12(6-4-11)30-13-8-15(22)14(16(23)9-13)10-18-19(26)25-21(28)31-18/h3-6,8-9,17-18H,2,7,10,24H2,1H3,(H,25,26,28)
InChIKeyGFNFBEZPVIVAHM-UHFFFAOYSA-N
XLogP3.08
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 11272582
CID 87850765
CID 87850765
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59099682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate (CID 142773715) is ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate is CCOC(=O)C(N)Cc1ccc(Oc2cc(F)c(CC3SC(=O)NC3=O)c(F)c2)cc1.
What is the InChIKey of ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The InChIKey is GFNFBEZPVIVAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-2-29-20(27)17(24)7-11-3-5-12(6-4-11)30-13-8-15(22)14(16(23)9-13)10-18-19(26)25-21(28)31-18/h3-6,8-9,17-18H,2,7,10,24H2,1H3,(H,25,26,28).
What are the key properties of ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate has a molecular weight of 450.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate is sourced from PubChem (CID 142773715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).