(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

C23H37NO5S — CID 162957434

IUPAC(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCCC=CCC=C/C=C/C=C/[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6?,10-9?,12-11+,16-13+/t19?,20-,21+/m0/s1
InChIKeyOTZRAYGBFWZKMX-BGCYIFDCSA-N
MW439.62 g/mol
LogP4.31
Rot. Bonds18

About (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (PubChem CID 162957434) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.

Molecular Properties

Compound Name(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
PubChem CID162957434
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILESCCCCCC=CCC=C/C=C/C=C/[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6?,10-9?,12-11+,16-13+/t19?,20-,21+/m0/s1
InChIKeyOTZRAYGBFWZKMX-BGCYIFDCSA-N
XLogP4.31
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.31
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'}

Analyze (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(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,17Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CID 6439533
(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
6-(2-amino-2-carboxyethyl)sulfanyl-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 4134281
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(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
(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,13E,15S)-6-[(2S)-2-amino-2-carboxyethyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic acid
CID 118274601

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The IUPAC name of (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid (CID 162957434) is (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid.
What is the SMILES notation for (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The canonical SMILES for (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is CCCCCC=CCC=C/C=C/C=C/[C@@H](SCC(N)C(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
The InChIKey is OTZRAYGBFWZKMX-BGCYIFDCSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6?,10-9?,12-11+,16-13+/t19?,20-,21+/m0/s1.
What are the key properties of (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid?
(5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid has a molecular weight of 439.62 g/mol, XLogP of 4.31, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E,9E)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid is sourced from PubChem (CID 162957434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).