(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid

C24H37NO4 — CID 54039417

IUPAC(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h11-21,23,26H,3-10H2,1-2H3,(H,25,27)(H,28,29)/t21-,23+/m1/s1
InChIKeyLLHBYGLOXNBBJC-GGAORHGYSA-N
MW403.56 g/mol
LogP4.86
Rot. Bonds16

About (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid (PubChem CID 54039417) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid
PubChem CID54039417
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h11-21,23,26H,3-10H2,1-2H3,(H,25,27)(H,28,29)/t21-,23+/m1/s1
InChIKeyLLHBYGLOXNBBJC-GGAORHGYSA-N
XLogP4.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.86
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)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid (CID 54039417) is (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid?
The InChIKey is LLHBYGLOXNBBJC-GGAORHGYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h11-21,23,26H,3-10H2,1-2H3,(H,25,27)(H,28,29)/t21-,23+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid has a molecular weight of 403.56 g/mol, XLogP of 4.86, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(icosa-2,4,6,8,10-pentaenoylamino)butanoic acid is sourced from PubChem (CID 54039417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).