6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C23H34F3NO5S — CID 4134281

IUPAC6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESNC(CSC(C=CC=CC=CCC=CCCCCC(F)(F)F)C(O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H34F3NO5S/c24-23(25,26)16-11-9-7-5-3-1-2-4-6-8-10-14-20(33-17-18(27)22(31)32)19(28)13-12-15-21(29)30/h2-6,8,10,14,18-20,28H,1,7,9,11-13,15-17,27H2,(H,29,30)(H,31,32)
InChIKeyKOJLKTXOQDHBBV-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.85
Rot. Bonds18

About 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid

6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 4134281) has the molecular formula C23H34F3NO5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID4134281
Molecular FormulaC23H34F3NO5S
Molecular Weight493.59 g/mol
Exact Mass493.21
IUPAC Name6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESNC(CSC(C=CC=CC=CCC=CCCCCC(F)(F)F)C(O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H34F3NO5S/c24-23(25,26)16-11-9-7-5-3-1-2-4-6-8-10-14-20(33-17-18(27)22(31)32)19(28)13-12-15-21(29)30/h2-6,8,10,14,18-20,28H,1,7,9,11-13,15-17,27H2,(H,29,30)(H,31,32)
InChIKeyKOJLKTXOQDHBBV-UHFFFAOYSA-N
XLogP4.85
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,7E,9E,11E,14E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 124785155
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 90469696
(5R,6S,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88752432
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162957434
(5S,6R,7E,9E,11Z,14Z,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CID 6439533
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283135
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(5S,6R,7E,9E,11Z,14Z)-6-[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 44563898
(5S,6R,7E,9E,11E,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 5283134
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(5R,6R,7E,9E,11Z,14Z)-6-(2-carboxy-2-oxoethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 162883108
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-[(2S)-2-decanoyloxy-3-hydroxypropoxy]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 157002581

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 4134281) is 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid is NC(CSC(C=CC=CC=CCC=CCCCCC(F)(F)F)C(O)CCCC(=O)O)C(=O)O.
What is the InChIKey of 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The InChIKey is KOJLKTXOQDHBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO5S/c24-23(25,26)16-11-9-7-5-3-1-2-4-6-8-10-14-20(33-17-18(27)22(31)32)19(28)13-12-15-21(29)30/h2-6,8,10,14,18-20,28H,1,7,9,11-13,15-17,27H2,(H,29,30)(H,31,32).
What are the key properties of 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 493.59 g/mol, XLogP of 4.85, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 4134281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).