13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

C23H33NO8S — CID 78410471

IUPAC13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
SMILESCC(=O)NC(CSC(C=CC=CC=CCC=CCCC(=O)O)C(O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H33NO8S/c1-17(25)24-18(23(31)32)16-33-20(19(26)12-11-15-22(29)30)13-9-7-5-3-2-4-6-8-10-14-21(27)28/h2-3,5-9,13,18-20,26H,4,10-12,14-16H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,31,32)
InChIKeyQGAYARJCHQVTKP-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.77
Rot. Bonds18

About 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid

13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid (PubChem CID 78410471) has the molecular formula C23H33NO8S and a molecular weight of 483.58 g/mol. Its IUPAC name is 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid.

Molecular Properties

Compound Name13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
PubChem CID78410471
Molecular FormulaC23H33NO8S
Molecular Weight483.58 g/mol
Exact Mass483.19
IUPAC Name13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
SMILESCC(=O)NC(CSC(C=CC=CC=CCC=CCCC(=O)O)C(O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H33NO8S/c1-17(25)24-18(23(31)32)16-33-20(19(26)12-11-15-22(29)30)13-9-7-5-3-2-4-6-8-10-14-21(27)28/h2-3,5-9,13,18-20,26H,4,10-12,14-16H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,31,32)
InChIKeyQGAYARJCHQVTKP-UHFFFAOYSA-N
XLogP2.77
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(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
(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,9E,11Z,14Z)-6-[2-(acetylamino)-2-carboxyethyl]sulfinyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 10255291
(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,11E,14E)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 124785155
6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 4134281

Frequently Asked Questions

What is the IUPAC name of 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid?
The IUPAC name of 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid (CID 78410471) is 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid.
What is the SMILES notation for 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid?
The canonical SMILES for 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid is CC(=O)NC(CSC(C=CC=CC=CCC=CCCC(=O)O)C(O)CCCC(=O)O)C(=O)O.
What is the InChIKey of 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid?
The InChIKey is QGAYARJCHQVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO8S/c1-17(25)24-18(23(31)32)16-33-20(19(26)12-11-15-22(29)30)13-9-7-5-3-2-4-6-8-10-14-21(27)28/h2-3,5-9,13,18-20,26H,4,10-12,14-16H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid?
13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid has a molecular weight of 483.58 g/mol, XLogP of 2.77, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-acetamido-2-carboxyethyl)sulfanyl-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid is sourced from PubChem (CID 78410471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).