(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid

C26H39NO4 — CID 54426506

IUPAC(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h11-23,25,28H,3-10H2,1-2H3,(H,27,29)(H,30,31)/t23-,25+/m1/s1
InChIKeyWELXYFIWSBVDLY-NOZRDPDXSA-N
MW429.60 g/mol
LogP5.41
Rot. Bonds17

About (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid (PubChem CID 54426506) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid
PubChem CID54426506
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Name(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h11-23,25,28H,3-10H2,1-2H3,(H,27,29)(H,30,31)/t23-,25+/m1/s1
InChIKeyWELXYFIWSBVDLY-NOZRDPDXSA-N
XLogP5.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid (CID 54426506) is (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid?
The InChIKey is WELXYFIWSBVDLY-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h11-23,25,28H,3-10H2,1-2H3,(H,27,29)(H,30,31)/t23-,25+/m1/s1.
What are the key properties of (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid has a molecular weight of 429.60 g/mol, XLogP of 5.41, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 54426506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).