(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid

C23H41NO5S — CID 15003201

IUPAC(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid
SMILESCCCCCCCCCCCCC#C[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H41NO5S/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/h19-21,25H,2-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/t19-,20-,21+/m0/s1
InChIKeyRMCPZMVCJWSGAL-PCCBWWKXSA-N
MW443.65 g/mol
LogP4.43
Rot. Bonds19

About (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid

(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid (PubChem CID 15003201) has the molecular formula C23H41NO5S and a molecular weight of 443.65 g/mol. Its IUPAC name is (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid.

Molecular Properties

Compound Name(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid
PubChem CID15003201
Molecular FormulaC23H41NO5S
Molecular Weight443.65 g/mol
Exact Mass443.27
IUPAC Name(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid
SMILESCCCCCCCCCCCCC#C[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C23H41NO5S/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/h19-21,25H,2-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/t19-,20-,21+/m0/s1
InChIKeyRMCPZMVCJWSGAL-PCCBWWKXSA-N
XLogP4.43
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.65
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dihydroxyoctadecanoic acid
CID 5282926
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
hexadec-5-ynoic acid
CID 15958429
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
2-dec-1-ynylpentanedioic acid
CID 88639524
dodec-6-ynoic acid
CID 5312609
7-hydroxydodec-5-ynoic acid
CID 169494808
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(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)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid?
The IUPAC name of (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid (CID 15003201) is (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid.
What is the SMILES notation for (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid?
The canonical SMILES for (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid is CCCCCCCCCCCCC#C[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid?
The InChIKey is RMCPZMVCJWSGAL-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H41NO5S/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/h19-21,25H,2-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/t19-,20-,21+/m0/s1.
What are the key properties of (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid?
(5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid has a molecular weight of 443.65 g/mol, XLogP of 4.43, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicos-7-ynoic acid is sourced from PubChem (CID 15003201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).