methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate

C22H24FNO4S2 — CID 55995301

IUPACmethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4S2/c1-27-21(26)13-19(15-3-7-17(23)8-4-15)24-20(25)14-28-18-9-5-16(6-10-18)22-29-11-2-12-30-22/h3-10,19,22H,2,11-14H2,1H3,(H,24,25)
InChIKeyGPJUNBVJUFDHLF-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.49
Rot. Bonds8

About methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995301) has the molecular formula C22H24FNO4S2 and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995301
Molecular FormulaC22H24FNO4S2
Molecular Weight449.57 g/mol
Exact Mass449.11
IUPAC Namemethyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4S2/c1-27-21(26)13-19(15-3-7-17(23)8-4-15)24-20(25)14-28-18-9-5-16(6-10-18)22-29-11-2-12-30-22/h3-10,19,22H,2,11-14H2,1H3,(H,24,25)
InChIKeyGPJUNBVJUFDHLF-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 9428695
methyl 3-[[2-(4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 17414893
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
N-[1-(4-bromophenyl)ethyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55383224
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 45431827
methyl 3-(4-fluorophenyl)-3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetyl]amino]propanoate
CID 55995306
(2S)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 119361444
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9429421
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
N-(2-amino-1-cyclopropylethyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide;hydrochloride
CID 119613592
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 55382041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995301) is methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)COc1ccc(C2SCCCS2)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is GPJUNBVJUFDHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S2/c1-27-21(26)13-19(15-3-7-17(23)8-4-15)24-20(25)14-28-18-9-5-16(6-10-18)22-29-11-2-12-30-22/h3-10,19,22H,2,11-14H2,1H3,(H,24,25).
What are the key properties of methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 449.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).