7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid

C21H31NO4S — CID 22135359

IUPAC7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H31NO4S/c23-19(16-17-8-4-3-5-9-17)12-11-18-13-15-27-21(26)22(18)14-7-2-1-6-10-20(24)25/h3-5,8-9,18-19,23H,1-2,6-7,10-16H2,(H,24,25)
InChIKeyPLLZTXNTPRLKHM-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.33
Rot. Bonds12

About 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid

7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (PubChem CID 22135359) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
PubChem CID22135359
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCCC1CCC(O)Cc1ccccc1
InChIInChI=1S/C21H31NO4S/c23-19(16-17-8-4-3-5-9-17)12-11-18-13-15-27-21(26)22(18)14-7-2-1-6-10-20(24)25/h3-5,8-9,18-19,23H,1-2,6-7,10-16H2,(H,24,25)
InChIKeyPLLZTXNTPRLKHM-UHFFFAOYSA-N
XLogP4.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
4-(2-{(R)-2-[(E)-3-Hydroxy-3-(1-phenyl-cyclopropyl)-propenyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 44400318
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 10024738
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-4,4-difluoroheptanoic acid
CID 10366451
5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
CID 10475797
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-2,2-difluoroheptanoic acid
CID 10478879
(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 11189045
(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11293266
(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11453045
7-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]-5,5-difluoroheptanoic acid
CID 21949535

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The IUPAC name of 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (CID 22135359) is 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The canonical SMILES for 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)SCCC1CCC(O)Cc1ccccc1.
What is the InChIKey of 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The InChIKey is PLLZTXNTPRLKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c23-19(16-17-8-4-3-5-9-17)12-11-18-13-15-27-21(26)22(18)14-7-2-1-6-10-20(24)25/h3-5,8-9,18-19,23H,1-2,6-7,10-16H2,(H,24,25).
What are the key properties of 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid has a molecular weight of 393.55 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is sourced from PubChem (CID 22135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).