3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid

C20H22O6S — CID 19966360

IUPAC3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CSCCC(=O)O)(C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22O6S/c1-25-16-7-3-14(4-8-16)20(19(23)24,13-27-12-11-18(21)22)15-5-9-17(26-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGMGPNDCPHUSQQB-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.28
Rot. Bonds10

About 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid

3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid (PubChem CID 19966360) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid
PubChem CID19966360
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CSCCC(=O)O)(C(=O)O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22O6S/c1-25-16-7-3-14(4-8-16)20(19(23)24,13-27-12-11-18(21)22)15-5-9-17(26-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGMGPNDCPHUSQQB-UHFFFAOYSA-N
XLogP3.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
CID 71739591
2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19868117
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid
CID 10472821
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2-(2-hydroxy-4-methoxyphenyl)-2-phenyldodecanedioic acid
CID 90740167
(2R)-2-ethyl-2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 66960054
3-[2-hydroxyethyl-(4-methoxybenzoyl)amino]propanoic acid
CID 82324969
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid (CID 19966360) is 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid is COc1ccc(C(CSCCC(=O)O)(C(=O)O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid?
The InChIKey is GMGPNDCPHUSQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-25-16-7-3-14(4-8-16)20(19(23)24,13-27-12-11-18(21)22)15-5-9-17(26-2)10-6-15/h3-10H,11-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid?
3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-2,2-bis(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 19966360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).