(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid

C26H34O4S — CID 3035514

IUPAC(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCS[C@@H](CC(=O)O)c1cccc(CCCCCCCCc2ccccc2)c1
InChIInChI=1S/C26H34O4S/c27-25(28)17-18-31-24(20-26(29)30)23-16-10-15-22(19-23)14-7-4-2-1-3-6-11-21-12-8-5-9-13-21/h5,8-10,12-13,15-16,19,24H,1-4,6-7,11,14,17-18,20H2,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyIEOUXQMKLRALNJ-DEOSSOPVSA-N
MW442.62 g/mol
LogP6.54
Rot. Bonds16

About (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid

(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 3035514) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID3035514
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCS[C@@H](CC(=O)O)c1cccc(CCCCCCCCc2ccccc2)c1
InChIInChI=1S/C26H34O4S/c27-25(28)17-18-31-24(20-26(29)30)23-16-10-15-22(19-23)14-7-4-2-1-3-6-11-21-12-8-5-9-13-21/h5,8-10,12-13,15-16,19,24H,1-4,6-7,11,14,17-18,20H2,(H,27,28)(H,29,30)/t24-/m0/s1
InChIKeyIEOUXQMKLRALNJ-DEOSSOPVSA-N
XLogP6.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid (CID 3035514) is (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid is O=C(O)CCS[C@@H](CC(=O)O)c1cccc(CCCCCCCCc2ccccc2)c1.
What is the InChIKey of (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is IEOUXQMKLRALNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34O4S/c27-25(28)17-18-31-24(20-26(29)30)23-16-10-15-22(19-23)14-7-4-2-1-3-6-11-21-12-8-5-9-13-21/h5,8-10,12-13,15-16,19,24H,1-4,6-7,11,14,17-18,20H2,(H,27,28)(H,29,30)/t24-/m0/s1.
What are the key properties of (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid?
(3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 442.62 g/mol, XLogP of 6.54, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 3035514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).