(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid

C24H37NO4S — CID 142974140

IUPAC(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid
SMILESC[C@@H](CCCC(=O)O)CCN1C(=O)CCC[C@@H]1[C@@H](C)CC(O)CSc1ccccc1
InChIInChI=1S/C24H37NO4S/c1-18(8-6-13-24(28)29)14-15-25-22(11-7-12-23(25)27)19(2)16-20(26)17-30-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,26H,6-8,11-17H2,1-2H3,(H,28,29)/t18-,19-,20?,22+/m0/s1
InChIKeyCXHOTXARBDRBCD-WMQDSIHESA-N
MW435.63 g/mol
LogP4.83
Rot. Bonds13

About (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid

(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid (PubChem CID 142974140) has the molecular formula C24H37NO4S and a molecular weight of 435.63 g/mol. Its IUPAC name is (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid.

Molecular Properties

Compound Name(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid
PubChem CID142974140
Molecular FormulaC24H37NO4S
Molecular Weight435.63 g/mol
Exact Mass435.24
IUPAC Name(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid
SMILESC[C@@H](CCCC(=O)O)CCN1C(=O)CCC[C@@H]1[C@@H](C)CC(O)CSc1ccccc1
InChIInChI=1S/C24H37NO4S/c1-18(8-6-13-24(28)29)14-15-25-22(11-7-12-23(25)27)19(2)16-20(26)17-30-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,26H,6-8,11-17H2,1-2H3,(H,28,29)/t18-,19-,20?,22+/m0/s1
InChIKeyCXHOTXARBDRBCD-WMQDSIHESA-N
XLogP4.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid with MolForge

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Related Compounds

4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770099
3-Cyclohexyl-3-hydroxy-2-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
CID 14899705
3-[1-[3-(4-Fluorophenyl)sulfanyl-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 120248101
3-[1-[3-(4-Fluorophenyl)sulfanyl-2-methylpropanoyl]piperidin-2-yl]propanoic acid
CID 120249526
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-phenylcyclopropyl)propyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 10454782
4-{2-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-6-oxo-piperidin-1-yl]-ethylsulfanyl}-butyric acid
CID 11581922
propan-2-yl 4-[2-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 11604469
4-{2-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-6-oxo-piperidin-1-yl]-ethylsulfanyl}-butyric acid methyl ester
CID 11632828
7-[4-(3-Hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 22135359
2-Benzyl-3-[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 54214913
4-[2-[(2R)-2-(3-hydroxy-3-phenylsulfanylpropyl)-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770075
4-[2-[(2R)-2-[3-hydroxy-4-(2-methylphenyl)butyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
CID 58770077

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid?
The IUPAC name of (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid (CID 142974140) is (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid.
What is the SMILES notation for (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid?
The canonical SMILES for (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid is C[C@@H](CCCC(=O)O)CCN1C(=O)CCC[C@@H]1[C@@H](C)CC(O)CSc1ccccc1.
What is the InChIKey of (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid?
The InChIKey is CXHOTXARBDRBCD-WMQDSIHESA-N. The full InChI is InChI=1S/C24H37NO4S/c1-18(8-6-13-24(28)29)14-15-25-22(11-7-12-23(25)27)19(2)16-20(26)17-30-21-9-4-3-5-10-21/h3-5,9-10,18-20,22,26H,6-8,11-17H2,1-2H3,(H,28,29)/t18-,19-,20?,22+/m0/s1.
What are the key properties of (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid?
(5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid has a molecular weight of 435.63 g/mol, XLogP of 4.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2R)-2-[(2S)-4-hydroxy-5-phenylsulfanylpentan-2-yl]-6-oxopiperidin-1-yl]-5-methylheptanoic acid is sourced from PubChem (CID 142974140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).