3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

C29H38O8S2 — CID 14097585

IUPAC3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCc1c(OCCCCCOc2ccccc2C(SCCC(=O)O)SCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C29H38O8S2/c1-3-9-22-25(13-12-21(20(2)30)28(22)35)37-17-8-4-7-16-36-24-11-6-5-10-23(24)29(38-18-14-26(31)32)39-19-15-27(33)34/h5-6,10-13,29,35H,3-4,7-9,14-19H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyJFAPQDFYYCZVAU-UHFFFAOYSA-N
MW578.75 g/mol
LogP6.59
Rot. Bonds20

About 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (PubChem CID 14097585) has the molecular formula C29H38O8S2 and a molecular weight of 578.75 g/mol. Its IUPAC name is 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
PubChem CID14097585
Molecular FormulaC29H38O8S2
Molecular Weight578.75 g/mol
Exact Mass578.20
IUPAC Name3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCc1c(OCCCCCOc2ccccc2C(SCCC(=O)O)SCCC(=O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C29H38O8S2/c1-3-9-22-25(13-12-21(20(2)30)28(22)35)37-17-8-4-7-16-36-24-11-6-5-10-23(24)29(38-18-14-26(31)32)39-19-15-27(33)34/h5-6,10-13,29,35H,3-4,7-9,14-19H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyJFAPQDFYYCZVAU-UHFFFAOYSA-N
XLogP6.59
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (CID 14097585) is 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is CCCc1c(OCCCCCOc2ccccc2C(SCCC(=O)O)SCCC(=O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The InChIKey is JFAPQDFYYCZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O8S2/c1-3-9-22-25(13-12-21(20(2)30)28(22)35)37-17-8-4-7-16-36-24-11-6-5-10-23(24)29(38-18-14-26(31)32)39-19-15-27(33)34/h5-6,10-13,29,35H,3-4,7-9,14-19H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid has a molecular weight of 578.75 g/mol, XLogP of 6.59, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).