2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid

C20H19NO5S2 — CID 22742969

IUPAC2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C20H19NO5S2/c1-24-17(20(22)23)12-13-2-4-14(5-3-13)25-9-8-21-18-15(6-10-27-18)26-16-7-11-28-19(16)21/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23)
InChIKeyAOGKEHNQOASQMO-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.77
Rot. Bonds8

About 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid

2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 22742969) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID22742969
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C20H19NO5S2/c1-24-17(20(22)23)12-13-2-4-14(5-3-13)25-9-8-21-18-15(6-10-27-18)26-16-7-11-28-19(16)21/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23)
InChIKeyAOGKEHNQOASQMO-UHFFFAOYSA-N
XLogP4.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[3-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 22743031
3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 22742962
3-[4-[3-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)propoxy]phenyl]-2-methoxypropanoic acid
CID 22743029
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
2-methoxy-3-[4-[2-(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)ethoxy]phenyl]propanoic acid
CID 22742957
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid (CID 22742969) is 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid is COC(Cc1ccc(OCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is AOGKEHNQOASQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-24-17(20(22)23)12-13-2-4-14(5-3-13)25-9-8-21-18-15(6-10-27-18)26-16-7-11-28-19(16)21/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,23).
What are the key properties of 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22742969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).