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

C21H21NO4S2 — CID 22743029

IUPAC3-[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
SMILESCOC(Cc1ccc(OCCCn2c3sccc3c3ccsc32)cc1)C(=O)O
InChIInChI=1S/C21H21NO4S2/c1-25-18(21(23)24)13-14-3-5-15(6-4-14)26-10-2-9-22-19-16(7-11-27-19)17-8-12-28-20(17)22/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyNDTZQOPIAMBYRP-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 22743029) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID22743029
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name3-[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
SMILESCOC(Cc1ccc(OCCCn2c3sccc3c3ccsc32)cc1)C(=O)O
InChIInChI=1S/C21H21NO4S2/c1-25-18(21(23)24)13-14-3-5-15(6-4-14)26-10-2-9-22-19-16(7-11-27-19)17-8-12-28-20(17)22/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyNDTZQOPIAMBYRP-UHFFFAOYSA-N
XLogP5.03
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid
CID 22743019
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
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
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-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
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-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443705
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(Cc1ccc(OCCCn2c3sccc3c3ccsc32)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is NDTZQOPIAMBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-25-18(21(23)24)13-14-3-5-15(6-4-14)26-10-2-9-22-19-16(7-11-27-19)17-8-12-28-20(17)22/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 415.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22743029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).