(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C32H37FO5S — CID 67832862

IUPAC(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CS[C@H](c2ccccc2CCCCCCCCc2ccccc2)[C@@H](O)C(=O)O)c(F)c1
InChIInChI=1S/C32H37FO5S/c1-38-32(37)25-19-20-26(28(33)21-25)22-39-30(29(34)31(35)36)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,34H,2-5,7,10,13,16,22H2,1H3,(H,35,36)/t29-,30-/m1/s1
InChIKeyWOLZSNLWJJLLNJ-LOYHVIPDSA-N
MW552.71 g/mol
LogP7.16
Rot. Bonds16

About (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid

(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 67832862) has the molecular formula C32H37FO5S and a molecular weight of 552.71 g/mol. Its IUPAC name is (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID67832862
Molecular FormulaC32H37FO5S
Molecular Weight552.71 g/mol
Exact Mass552.23
IUPAC Name(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESCOC(=O)c1ccc(CS[C@H](c2ccccc2CCCCCCCCc2ccccc2)[C@@H](O)C(=O)O)c(F)c1
InChIInChI=1S/C32H37FO5S/c1-38-32(37)25-19-20-26(28(33)21-25)22-39-30(29(34)31(35)36)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,34H,2-5,7,10,13,16,22H2,1H3,(H,35,36)/t29-,30-/m1/s1
InChIKeyWOLZSNLWJJLLNJ-LOYHVIPDSA-N
XLogP7.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid with MolForge

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Related Compounds

3-[[2-carboxy-2-hydroxy-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]-4-methoxybenzoic acid
CID 19023810
3-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849723
2-hydroxy-3-(3-oxo-3-propan-2-yloxypropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 15077427
methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
phenyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 11364850
3-(2-carboxyethylsulfanyl)-3-(2-dodecylphenyl)-2-hydroxypropanoic acid
CID 15617473
disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
3-[carboxy-(2-methoxyphenyl)methyl]sulfanyl-2-methoxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid
CID 67849912
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 67832862) is (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is COC(=O)c1ccc(CS[C@H](c2ccccc2CCCCCCCCc2ccccc2)[C@@H](O)C(=O)O)c(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is WOLZSNLWJJLLNJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H37FO5S/c1-38-32(37)25-19-20-26(28(33)21-25)22-39-30(29(34)31(35)36)27-18-12-11-17-24(27)16-10-5-3-2-4-7-13-23-14-8-6-9-15-23/h6,8-9,11-12,14-15,17-21,29-30,34H,2-5,7,10,13,16,22H2,1H3,(H,35,36)/t29-,30-/m1/s1.
What are the key properties of (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
(2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 552.71 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-fluoro-4-methoxycarbonylphenyl)methylsulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 67832862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).