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

C26H34O5S — CID 10456871

IUPAC(2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCS[C@@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m0/s1
InChIKeyPZIFPMYXXCAOCC-DQEYMECFSA-N
MW458.62 g/mol
LogP5.51
Rot. Bonds16

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

(2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 10456871) has the molecular formula C26H34O5S and a molecular weight of 458.62 g/mol. Its IUPAC name is (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID10456871
Molecular FormulaC26H34O5S
Molecular Weight458.62 g/mol
Exact Mass458.21
IUPAC Name(2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCS[C@@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](O)C(=O)O
InChIInChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m0/s1
InChIKeyPZIFPMYXXCAOCC-DQEYMECFSA-N
XLogP5.51
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 10456871) is (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is O=C(O)CCS[C@@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is PZIFPMYXXCAOCC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)/t24-,25-/m0/s1.
What are the key properties of (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
(2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 458.62 g/mol, XLogP of 5.51, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 10456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).