3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid

C24H25FN6O8S2 — CID 74398769

IUPAC3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid
SMILESNS(=O)(=O)c1nc2cc(OCc3cn(CC(=O)NC(COCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1
InChIInChI=1S/C24H25FN6O8S2/c25-6-7-38-17-3-1-2-15(8-17)12-37-14-20(23(33)34)27-22(32)11-31-10-16(29-30-31)13-39-18-4-5-21-19(9-18)28-24(40-21)41(26,35)36/h1-5,8-10,20H,6-7,11-14H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyZYZYJVWIXRUHMP-UHFFFAOYSA-N
MW608.63 g/mol
LogP1.25
Rot. Bonds15

About 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid

3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 74398769) has the molecular formula C24H25FN6O8S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid
PubChem CID74398769
Molecular FormulaC24H25FN6O8S2
Molecular Weight608.63 g/mol
Exact Mass608.12
IUPAC Name3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid
SMILESNS(=O)(=O)c1nc2cc(OCc3cn(CC(=O)NC(COCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1
InChIInChI=1S/C24H25FN6O8S2/c25-6-7-38-17-3-1-2-15(8-17)12-37-14-20(23(33)34)27-22(32)11-31-10-16(29-30-31)13-39-18-4-5-21-19(9-18)28-24(40-21)41(26,35)36/h1-5,8-10,20H,6-7,11-14H2,(H,27,32)(H,33,34)(H2,26,35,36)
InChIKeyZYZYJVWIXRUHMP-UHFFFAOYSA-N
XLogP1.25
TPSA197.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide
CID 158210326
(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 25177873
(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid
CID 162087271
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
[(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 59552508
(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid
CID 159231829
(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid
CID 59552644
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
CID 68764232
carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
CID 158664245
6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid
CID 89232650
(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 25176952
3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 68797020

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid (CID 74398769) is 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid is NS(=O)(=O)c1nc2cc(OCc3cn(CC(=O)NC(COCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1.
What is the InChIKey of 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is ZYZYJVWIXRUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O8S2/c25-6-7-38-17-3-1-2-15(8-17)12-37-14-20(23(33)34)27-22(32)11-31-10-16(29-30-31)13-39-18-4-5-21-19(9-18)28-24(40-21)41(26,35)36/h1-5,8-10,20H,6-7,11-14H2,(H,27,32)(H,33,34)(H2,26,35,36).
What are the key properties of 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid?
3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 608.63 g/mol, XLogP of 1.25, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 74398769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).