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

C21H31NO4S — CID 67317839

IUPAC7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCC[C@@H]1CC[C@@H](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)/t18-,19+/m0/s1
InChIKeyPLLZTXNTPRLKHM-RBUKOAKNSA-N
MW393.55 g/mol
LogP4.33
Rot. Bonds12

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

7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (PubChem CID 67317839) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
PubChem CID67317839
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Name7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)SCC[C@@H]1CC[C@@H](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)/t18-,19+/m0/s1
InChIKeyPLLZTXNTPRLKHM-RBUKOAKNSA-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

3-[3-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]propoxy]propanoic acid
CID 58804767
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
(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
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
7-[(2R)-2-(3-hydroxy-4-thiophen-2-ylbutyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 58804827
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
7-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 58804759
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[2-(3-hydroxy-4-phenylbutyl)-7-oxoazepan-1-yl]hept-5-ynoic acid
CID 58828555
(6R)-6-[(3S)-3-hydroxy-4-phenylbutyl]-1-[6-(5H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11395460
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892

Frequently Asked Questions

What is the IUPAC name of 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The IUPAC name of 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid (CID 67317839) is 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)SCC[C@@H]1CC[C@@H](O)Cc1ccccc1.
What is the InChIKey of 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
The InChIKey is PLLZTXNTPRLKHM-RBUKOAKNSA-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)/t18-,19+/m0/s1.
What are the key properties of 7-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid?
7-[(4S)-4-[(3R)-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-[(4S)-4-[(3R)-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]heptanoic acid is sourced from PubChem (CID 67317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).